Currently working as a teaching faculty at Islamic university of science and technology Phone: 09479707889 Address: Department of Chemistry & Pharmacy, RD University Jabalpur
In recent years, there has been a growing fascination towards the development of new antimicrobia... more In recent years, there has been a growing fascination towards the development of new antimicrobial agents from various sources to combat microbial resistance. Klebsiella pneumonia and E. coli are the main urinary tract infection (UTI) causing agents. Herein, we report the synthesis and characterization of a novel carbonyl complex of Ru(II) that has been found a good antimicrobial agent against the selected microbes. Hence, may be suggested as potent agent against UTI. The compound on characterization was found octahedral in structure on the basis of comparative DFT-experimental characterization. Molecular specification under B3LYP functional, LANL2DZ basis set for Ru atom and 6-31 g(d,p) for all other atoms were employed. Electron density plots and geometrical optimization were the main theoretical aspects that were invoked. Elemental analysis, mass spectrometry, NMR, FT-IR, UV–Vis and cyclic voltammetry were the physio-chemical techniques at both the experimental and theoretical fronts that helped to establish the proposed structure. From the overall study, it may be remarked that both observed and computed outcomes have been found in good agreement with each other.
This manuscript is an update of some important concerns about nitrosyl complexes having the abili... more This manuscript is an update of some important concerns about nitrosyl complexes having the ability to act as nitric oxide releasing compounds under varied circumstances involving ligand, metal and solution properties. In current times seek for efficient and less harmful NO releasing molecules at desirable target and concentration has gained enormity in nitrosyl chemistry. Iron, ruthenium and manganese nitrosyls have been investigated to a considerable extent to disentangle their electronic transition (excitation) under visible light to act as NO donor without harming healthy cells of a target. There are many evidences supporting the NO-lability to be increased if amino acids are used as complexing ligands, design of reduction centre close to an NO grouping and development of porphyrin system based nitrosyl complexes. From the overall survey it may be concluded that desirable properties of such scaffolds need to be evaluated further to well suit with biological milieu.
Die Arbeit beschreibt die Entwicklung von Indikatoren der Institutionalisierung psychisch Kranker... more Die Arbeit beschreibt die Entwicklung von Indikatoren der Institutionalisierung psychisch Kranker vergleichend zwischen den alten und neuen Bundesländern seit der politischen Wende.Psychiatrische Bettenzahlen, Gefangenenraten, die Belegung im Maßregelvollzug, in der stationären Rehabilitation, im stationär betreuten Wohnen und die Raten von Zwangsunterbringungen werden in historischen Zeitreihen dargestellt. Veränderungen wurden in Prozent berechnet.In Ostdeutschland kam es nach 1989 zu einem Abbau der allgemeinpsychiatrischen Betten um 61% sowie der Gefangenenrate um 77% von einem zunächst höheren auf ein deutlich niedrigeres Niveau als in Westdeutschland, bevor es zu einer Angleichung der Kapazitäten kam. In beiden Teilen Deutschlands wurden Kapazitäten im Maßregelvollzug, im betreuten Wohnen und in Rehabilitationseinrichtungen aufgebaut. Die Unterbringungsraten in Allgemeinpsychiatrien lagen bei beidseits steigender Tendenz in alten Bundesländern um den Faktor 3,3 höher als in de...
Several studies have pointed to high rates of substance use disorders among female prisoners. The... more Several studies have pointed to high rates of substance use disorders among female prisoners. The present study aimed to assess comorbidities of substance use disorders with other mental disorders in female prisoners at admission to a penal justice system. A sample of 150 female prisoners, consecutively admitted to the penal justice system of Berlin, Germany, was interviewed using the Mini-International Neuropsychiatric Interview (MINI). The presence of borderline personality disorder was assessed using the Structured Clinical Interview II for DSM-IV. Prevalence rates and comorbidities were calculated as percentage values and 95% confidence intervals (CIs). Ninety-three prisoners (62%; 95% CI: 54-70) had substance use disorders; n=49 (33%; 95% CI: 24-42) had alcohol abuse/dependence; n=76 (51%; 95% CI: 43-59) had illicit drug abuse/dependence; and n=53 (35%; 95% CI: 28-44) had opiate use disorders. In the group of inmates with substance use disorders, 84 (90%) had at least one other mental disorder; n=63 (68%) had comorbid affective disorders; n=45 (49%) had borderline or antisocial personality disorders; and n=41 (44%) had comorbid anxiety disorders. Female prisoners with addiction have high rates of comorbid mental disorders at admission to the penal justice system, ranging from affective to personality and anxiety disorders. Generic and robust interventions that can address different comorbid mental health problems in a flexible manner may be required to tackle widespread addiction and improve mental health of female prisoners.
... Seda Yayla1 · Yuriy Ignatyev1 · Jan Mir1 · Meryam Schouler-Ocak1 · Markus Busch2 · Hannah Hei... more ... Seda Yayla1 · Yuriy Ignatyev1 · Jan Mir1 · Meryam Schouler-Ocak1 · Markus Busch2 · Hannah Heimann3 · Michael Rapp1 · Andreas Heinz3 · Andreas Ströhle3 1 ... Personen lag bei 17,9%. Das zweite An-schreiben wurde bei Personen mit tür-kischem Nachnamen in türkischer ...
The 28-item General Health Questionnaire (GHQ-28) is a scaled version of the General Health Quest... more The 28-item General Health Questionnaire (GHQ-28) is a scaled version of the General Health Questionnaire that has been used internationally to screen for mental disorders in nonpsychiatric populations. There is great need to validate international screening instruments in the Russian language for their use in post-Soviet countries. 200 persons were surveyed in a deprived area of Almaty, Kazakhstan using the Russian version of the GHQ-28 and socioeconomic measures (income level, employment situation and education). We calculated the median and the mean GHQ-28 scores for different socioeconomic subgroups. The internal reliability was tested using Cronbach's α coefficient and intersubscale correlations. We conducted an exploratory factor analysis using varimax rotation. The median score of the GHQ-28 was 2 (mean = 3.56; SD = 5.09) for the total sample. Higher age, unemployment and female gender were significantly associated with high mean GHQ-28 scores. Cronbach's α coefficient was 0.92 for the total scale. Exploratory factor analysis revealed four factors explaining 50.07% of the variance. The factor Anxiety/Insomnia accounted for 14.87%, Severe Depression for 13.74%, Social Dysfunction for 13.47% and Somatic Symptoms for 8.81% of the variance. The test showed good internal consistency. The median GHQ-28 score was relatively low compared to other countries. The subscale Severe Depression including items on suicidal ideation may have a lower acceptance than the other subscales Somatic Symptoms, Anxiety/Insomnia and Social Dysfunction.
The aim of this study is to compare the historic development of indicators of institutionalized c... more The aim of this study is to compare the historic development of indicators of institutionalized care for the mentally ill in East and West Germany since the political change of 1989. Data on numbers of psychiatric beds, prison populations, the occupancy in forensic psychiatric institutions, in rehabilitation services, in supported housing units and involuntary admission rates are presented in historic time lines. Changes were calculated as a percentage. After 1989 general psychiatric bed numbers decreased by 61% and the prison population by 77% in East Germany both from initially higher to then lower rates than in West Germany. Since 1993 there has been an approximation of the numbers in East and West Germany. In both parts of Germany the forensic psychiatric bed numbers, supported housing and rehabilitation capacities have increased. Involuntary admission rates into general psychiatry are on the increase in both parts of Germany. They continue to be 3.3 times higher in West Germany than in East Germany. The harmonization of capacities in mental health care institutions between both parts of Germany was realized within a few years after reunification. Continuous differences remain regarding the involuntary admission rates.
Six new mixed-ligand complexes of oxidovanadium(IV) of the general composition [VO(dha)(L)(H2O)],... more Six new mixed-ligand complexes of oxidovanadium(IV) of the general composition [VO(dha)(L)(H2O)], where dhaH = dehydroacetic acid, LH = b-diketones, viz., acetoacetanilide (aaaH), o-acetoacetotoluidide (o-aatdH), o-acetoacetanisidide (o-aansH), acetylacetone (acacH), methyl acetoacetate (macacH) or ethyl acetoacetate (eacacH) have been synthesized by the reaction of VOSO45H2O and the ligands given above in aqueous-ethanol medium. The resulting complexes have been characterized by spectroscopic techniques. Geometry optimizations were performed with the Gaussian 09 software package by using density functional theory (DFT) methods with Becke-3–Lee–Yang–Parr (B3LYP) hybrid exchange-correlation functional and the standard LANL2 MB basis set for dhaH and its complex, [VO(dha)(acac)(H2O)] (4). HOMO-LUMO structure with energy level diagram of complex [VO(dha)(acac)(H2O)] (4).
The present report pertains to synthesis and combined experimental-DFT studies of a series of fou... more The present report pertains to synthesis and combined experimental-DFT studies of a series of four novel mixed-ligand complexes of cobalt(II) of the general composition [Co(dha)(L)(H2O)2], where dhaH ¼ dehydroacetic acid, LH ¼ b-ketoenolates viz., o-acetoacetotoluidide (o-aatdH), o-acetoacetanisidide (o-aansH), acetylacetone (acacH) or 1-benzoylacetone (1-bac). The resulting complexes were formulated based on elemental analysis, molar conductance, magnetic measurements, mass spectrometric, IR, electronic, electron spin resonance and cyclic voltammetric studies. The TGA based thermal behavior of one representative complex was evaluated. Molecular geometry optimizations and vibrational frequency calculations have been performed with Gaussian 09 software package by using density functional theory (DFT) methods with B3LYP/LANL2MB combination for dhaH and one of its complexes, [Co(dha)(1-bac)(H2O)2]. Theoretical data has been found in an excellent agreement with the experimental results. Based on experimental and theoretical data, suitable trans-octahedral structure has been proposed for the present class of complexes. Moreover, the complexes also showed a satisfactory antibacterial activity
Seven new Schiff base complexes of oxovanadium(IV), [VO(L)(H2O)], where H2L = H2bmpph-gls,
H2bump... more Seven new Schiff base complexes of oxovanadium(IV), [VO(L)(H2O)], where H2L = H2bmpph-gls, H2bumpph-gls, H2iso-vmpph-gls, H2pmpph-gls, H2iso-bumpph-gls, H2ampph-gls, and H2vmpphgls, have been synthesized by the reaction of VOSO4·5H2O and the said ligands in aqueous ethanol. The resulting complexes have been characterized on the basis of elemental analysis, vanadium determination, molar conductance, magnetic measurements, thermogravimetric (TG) analysis, infrared, electronic mass, and electron spin resonance studies. The thermal decomposition processes of one representative complex is discussed, and the order of reaction (n) and the activation energies (Ea) have been calculated from TG and differential TG curves. Molecular geometry optimizations, molecular surface electrostatic potentials, vibrational frequency calculations, bond lengths, bond angles and dihedral angles, and natural atomic charges obtained by natural bond orbital and Mulliken population analysis and calculations of molecular energies, highest occupied molecular orbital and lowest unoccupied molecular orbital were performed with the Gaussian 09 software package using density functional theory methods with Becke3–Lee–Yang–Parr (B3LYP) hybrid exchange–correlation functional and the standard 6-311G(+) basis set for (ampph-glsH2) and LANL2DZ basis set for one of its complexes, [VO(ampph-gls)(H2O)]. No imaginary frequency was found in the optimized model compounds, and hence it ensures that the molecule is in the lowest point of the potential energy surface, that is, an energy minimum. Finally calculated results were applied to simulate infrared spectra which show good agreement with observed spectra. Based on experimental and theoretical data, suitable square pyramidal structures have been proposed for these complexes.
This article reports the synthesis and characterization of four Ni(II) Schiff base complexes, [Ni... more This article reports the synthesis and characterization of four Ni(II) Schiff base complexes, [Ni(L) (H2O)], where H2L = N-(dehydroacetic acid)-thiosemicarbazide (H2dha-tsc), N-(dehydroacetic acid)- 4-methyl-3-thiosemicarbazide (H2dha-mtsc), N-(dehydroacetic acid)-4-phenyl-3-thiosemicarbazide (H2dha-ptsc), or N-(dehydroacetic acid)-4-phenylsemicarbazide (H2dha-psc). The nature of bonding and stereochemistry of these complexes have been deduced from elemental analysis, infrared and electronic spectral studies, molar conductance, magnetic measurements, mass spectrometry, thermogravimetric analysis, 1H NMR and 13C NMR studies, and cyclic voltammetry. The stabilities of the complexes were determined in both solid state and solution. Molecular geometry optimizations and vibrational frequency calculations were performed with Gaussian 09 software package using density functional theory (DFT) with B3LYP/6-311G for a ligand (dha-ptscH2) and B3LYP/LANL2DZ combination for [Ni(dha-mtsc)(H2O)]. Based on the combined experimental and theoretical studies, square planar geometry has been proposed for the Ni(II) complexes. The Schiff base ligands and their metal complexes were screened for antibacterial activities against gram-negative bacteria (Escherichia coli ) at different concentrations to get their minimum inhibition concentration values. The bactericidal activity was enhanced in metal complexes as compared to free ligands.
Abstract—This review sums up the necessary research upsurges that occurred since nitric oxide (NO... more Abstract—This review sums up the necessary research upsurges that occurred since nitric oxide (NO) was declared as the signaling molecule in the cardio-vascular system and some recent trends in its study. Metal nitrosyl complexes are the mimicking biological models that exhibit the properties of nitric-oxide-synthase. Their roles in medicine, industry and environmental equilibrium are of immense importance. Besides these, their role in plant pathogenicity is recent research tool in botany. Cancer studies also reveal the nitric oxide, the median line to cancer disease.
The present paper reports the synthesis and characterization of some new sulfa drug based Schiff
... more The present paper reports the synthesis and characterization of some new sulfa drug based Schiff base oxovanadium(IV) complexes of composition, [VO(sal-sdz)2(H2O)]ÆH2O, [VO(sal-sgn)2(H2O)]ÆH2O, [VO(sal-snm)(H2O)]ÆH2O, [VO(sal-smr)2(H2O)]ÆH2O and [VO(dadps)(H2O)]2Æ2H2O, where salsdzH= N-(salicylidene)sulfadizine, sal-sgnH=N-(salicylidene)sulfaguanidine, sal-snmH=N-(salicylidene) sulfanilamide, sal-smrH=N-(salicylidene)sulfamerizine, sal-dadpsH2=N,N0-bis(salicylidene)-4,40- diaminodiphenylsulfone, respectively. Complexes, (1)–(4) were prepared by the reaction of VOSO4Æ5H2O with the Schiff bases in 1:2 metal-ligand ratio while complex (5) in 2:2 metal-ligand ratio in DMF-ethanol medium. The compounds so obtainedwere characterized by different physico-chemical studies, such as, elemental analysis,molar conductance and magneticmeasurements, infrared, ESR, thermogravimetric studies, mass and electronic spectral studies. The overall IR studies conclude that the ligand in complex (1)–(4) behave as monobasic bidentateONdonor,while the ligand in the complex (5) behaves as dibasic tetradentate O2N2 donor. The 3D-molecular modeling and analysis for bond lengths and bond angles have also been carried out for tworepresentative compounds, [VO(sal-snm)2(H2O)]ÆH2O(3) and [VO(dadps)(H2O)]2Æ2H2O (5) to substantiate the proposed structures. Based on these studies suitable octahedral structures have been proposed for these complexes.
In recent years, there has been a growing fascination towards the development of new antimicrobia... more In recent years, there has been a growing fascination towards the development of new antimicrobial agents from various sources to combat microbial resistance. Klebsiella pneumonia and E. coli are the main urinary tract infection (UTI) causing agents. Herein, we report the synthesis and characterization of a novel carbonyl complex of Ru(II) that has been found a good antimicrobial agent against the selected microbes. Hence, may be suggested as potent agent against UTI. The compound on characterization was found octahedral in structure on the basis of comparative DFT-experimental characterization. Molecular specification under B3LYP functional, LANL2DZ basis set for Ru atom and 6-31 g(d,p) for all other atoms were employed. Electron density plots and geometrical optimization were the main theoretical aspects that were invoked. Elemental analysis, mass spectrometry, NMR, FT-IR, UV–Vis and cyclic voltammetry were the physio-chemical techniques at both the experimental and theoretical fronts that helped to establish the proposed structure. From the overall study, it may be remarked that both observed and computed outcomes have been found in good agreement with each other.
This manuscript is an update of some important concerns about nitrosyl complexes having the abili... more This manuscript is an update of some important concerns about nitrosyl complexes having the ability to act as nitric oxide releasing compounds under varied circumstances involving ligand, metal and solution properties. In current times seek for efficient and less harmful NO releasing molecules at desirable target and concentration has gained enormity in nitrosyl chemistry. Iron, ruthenium and manganese nitrosyls have been investigated to a considerable extent to disentangle their electronic transition (excitation) under visible light to act as NO donor without harming healthy cells of a target. There are many evidences supporting the NO-lability to be increased if amino acids are used as complexing ligands, design of reduction centre close to an NO grouping and development of porphyrin system based nitrosyl complexes. From the overall survey it may be concluded that desirable properties of such scaffolds need to be evaluated further to well suit with biological milieu.
Die Arbeit beschreibt die Entwicklung von Indikatoren der Institutionalisierung psychisch Kranker... more Die Arbeit beschreibt die Entwicklung von Indikatoren der Institutionalisierung psychisch Kranker vergleichend zwischen den alten und neuen Bundesländern seit der politischen Wende.Psychiatrische Bettenzahlen, Gefangenenraten, die Belegung im Maßregelvollzug, in der stationären Rehabilitation, im stationär betreuten Wohnen und die Raten von Zwangsunterbringungen werden in historischen Zeitreihen dargestellt. Veränderungen wurden in Prozent berechnet.In Ostdeutschland kam es nach 1989 zu einem Abbau der allgemeinpsychiatrischen Betten um 61% sowie der Gefangenenrate um 77% von einem zunächst höheren auf ein deutlich niedrigeres Niveau als in Westdeutschland, bevor es zu einer Angleichung der Kapazitäten kam. In beiden Teilen Deutschlands wurden Kapazitäten im Maßregelvollzug, im betreuten Wohnen und in Rehabilitationseinrichtungen aufgebaut. Die Unterbringungsraten in Allgemeinpsychiatrien lagen bei beidseits steigender Tendenz in alten Bundesländern um den Faktor 3,3 höher als in de...
Several studies have pointed to high rates of substance use disorders among female prisoners. The... more Several studies have pointed to high rates of substance use disorders among female prisoners. The present study aimed to assess comorbidities of substance use disorders with other mental disorders in female prisoners at admission to a penal justice system. A sample of 150 female prisoners, consecutively admitted to the penal justice system of Berlin, Germany, was interviewed using the Mini-International Neuropsychiatric Interview (MINI). The presence of borderline personality disorder was assessed using the Structured Clinical Interview II for DSM-IV. Prevalence rates and comorbidities were calculated as percentage values and 95% confidence intervals (CIs). Ninety-three prisoners (62%; 95% CI: 54-70) had substance use disorders; n=49 (33%; 95% CI: 24-42) had alcohol abuse/dependence; n=76 (51%; 95% CI: 43-59) had illicit drug abuse/dependence; and n=53 (35%; 95% CI: 28-44) had opiate use disorders. In the group of inmates with substance use disorders, 84 (90%) had at least one other mental disorder; n=63 (68%) had comorbid affective disorders; n=45 (49%) had borderline or antisocial personality disorders; and n=41 (44%) had comorbid anxiety disorders. Female prisoners with addiction have high rates of comorbid mental disorders at admission to the penal justice system, ranging from affective to personality and anxiety disorders. Generic and robust interventions that can address different comorbid mental health problems in a flexible manner may be required to tackle widespread addiction and improve mental health of female prisoners.
... Seda Yayla1 · Yuriy Ignatyev1 · Jan Mir1 · Meryam Schouler-Ocak1 · Markus Busch2 · Hannah Hei... more ... Seda Yayla1 · Yuriy Ignatyev1 · Jan Mir1 · Meryam Schouler-Ocak1 · Markus Busch2 · Hannah Heimann3 · Michael Rapp1 · Andreas Heinz3 · Andreas Ströhle3 1 ... Personen lag bei 17,9%. Das zweite An-schreiben wurde bei Personen mit tür-kischem Nachnamen in türkischer ...
The 28-item General Health Questionnaire (GHQ-28) is a scaled version of the General Health Quest... more The 28-item General Health Questionnaire (GHQ-28) is a scaled version of the General Health Questionnaire that has been used internationally to screen for mental disorders in nonpsychiatric populations. There is great need to validate international screening instruments in the Russian language for their use in post-Soviet countries. 200 persons were surveyed in a deprived area of Almaty, Kazakhstan using the Russian version of the GHQ-28 and socioeconomic measures (income level, employment situation and education). We calculated the median and the mean GHQ-28 scores for different socioeconomic subgroups. The internal reliability was tested using Cronbach's α coefficient and intersubscale correlations. We conducted an exploratory factor analysis using varimax rotation. The median score of the GHQ-28 was 2 (mean = 3.56; SD = 5.09) for the total sample. Higher age, unemployment and female gender were significantly associated with high mean GHQ-28 scores. Cronbach's α coefficient was 0.92 for the total scale. Exploratory factor analysis revealed four factors explaining 50.07% of the variance. The factor Anxiety/Insomnia accounted for 14.87%, Severe Depression for 13.74%, Social Dysfunction for 13.47% and Somatic Symptoms for 8.81% of the variance. The test showed good internal consistency. The median GHQ-28 score was relatively low compared to other countries. The subscale Severe Depression including items on suicidal ideation may have a lower acceptance than the other subscales Somatic Symptoms, Anxiety/Insomnia and Social Dysfunction.
The aim of this study is to compare the historic development of indicators of institutionalized c... more The aim of this study is to compare the historic development of indicators of institutionalized care for the mentally ill in East and West Germany since the political change of 1989. Data on numbers of psychiatric beds, prison populations, the occupancy in forensic psychiatric institutions, in rehabilitation services, in supported housing units and involuntary admission rates are presented in historic time lines. Changes were calculated as a percentage. After 1989 general psychiatric bed numbers decreased by 61% and the prison population by 77% in East Germany both from initially higher to then lower rates than in West Germany. Since 1993 there has been an approximation of the numbers in East and West Germany. In both parts of Germany the forensic psychiatric bed numbers, supported housing and rehabilitation capacities have increased. Involuntary admission rates into general psychiatry are on the increase in both parts of Germany. They continue to be 3.3 times higher in West Germany than in East Germany. The harmonization of capacities in mental health care institutions between both parts of Germany was realized within a few years after reunification. Continuous differences remain regarding the involuntary admission rates.
Six new mixed-ligand complexes of oxidovanadium(IV) of the general composition [VO(dha)(L)(H2O)],... more Six new mixed-ligand complexes of oxidovanadium(IV) of the general composition [VO(dha)(L)(H2O)], where dhaH = dehydroacetic acid, LH = b-diketones, viz., acetoacetanilide (aaaH), o-acetoacetotoluidide (o-aatdH), o-acetoacetanisidide (o-aansH), acetylacetone (acacH), methyl acetoacetate (macacH) or ethyl acetoacetate (eacacH) have been synthesized by the reaction of VOSO45H2O and the ligands given above in aqueous-ethanol medium. The resulting complexes have been characterized by spectroscopic techniques. Geometry optimizations were performed with the Gaussian 09 software package by using density functional theory (DFT) methods with Becke-3–Lee–Yang–Parr (B3LYP) hybrid exchange-correlation functional and the standard LANL2 MB basis set for dhaH and its complex, [VO(dha)(acac)(H2O)] (4). HOMO-LUMO structure with energy level diagram of complex [VO(dha)(acac)(H2O)] (4).
The present report pertains to synthesis and combined experimental-DFT studies of a series of fou... more The present report pertains to synthesis and combined experimental-DFT studies of a series of four novel mixed-ligand complexes of cobalt(II) of the general composition [Co(dha)(L)(H2O)2], where dhaH ¼ dehydroacetic acid, LH ¼ b-ketoenolates viz., o-acetoacetotoluidide (o-aatdH), o-acetoacetanisidide (o-aansH), acetylacetone (acacH) or 1-benzoylacetone (1-bac). The resulting complexes were formulated based on elemental analysis, molar conductance, magnetic measurements, mass spectrometric, IR, electronic, electron spin resonance and cyclic voltammetric studies. The TGA based thermal behavior of one representative complex was evaluated. Molecular geometry optimizations and vibrational frequency calculations have been performed with Gaussian 09 software package by using density functional theory (DFT) methods with B3LYP/LANL2MB combination for dhaH and one of its complexes, [Co(dha)(1-bac)(H2O)2]. Theoretical data has been found in an excellent agreement with the experimental results. Based on experimental and theoretical data, suitable trans-octahedral structure has been proposed for the present class of complexes. Moreover, the complexes also showed a satisfactory antibacterial activity
Seven new Schiff base complexes of oxovanadium(IV), [VO(L)(H2O)], where H2L = H2bmpph-gls,
H2bump... more Seven new Schiff base complexes of oxovanadium(IV), [VO(L)(H2O)], where H2L = H2bmpph-gls, H2bumpph-gls, H2iso-vmpph-gls, H2pmpph-gls, H2iso-bumpph-gls, H2ampph-gls, and H2vmpphgls, have been synthesized by the reaction of VOSO4·5H2O and the said ligands in aqueous ethanol. The resulting complexes have been characterized on the basis of elemental analysis, vanadium determination, molar conductance, magnetic measurements, thermogravimetric (TG) analysis, infrared, electronic mass, and electron spin resonance studies. The thermal decomposition processes of one representative complex is discussed, and the order of reaction (n) and the activation energies (Ea) have been calculated from TG and differential TG curves. Molecular geometry optimizations, molecular surface electrostatic potentials, vibrational frequency calculations, bond lengths, bond angles and dihedral angles, and natural atomic charges obtained by natural bond orbital and Mulliken population analysis and calculations of molecular energies, highest occupied molecular orbital and lowest unoccupied molecular orbital were performed with the Gaussian 09 software package using density functional theory methods with Becke3–Lee–Yang–Parr (B3LYP) hybrid exchange–correlation functional and the standard 6-311G(+) basis set for (ampph-glsH2) and LANL2DZ basis set for one of its complexes, [VO(ampph-gls)(H2O)]. No imaginary frequency was found in the optimized model compounds, and hence it ensures that the molecule is in the lowest point of the potential energy surface, that is, an energy minimum. Finally calculated results were applied to simulate infrared spectra which show good agreement with observed spectra. Based on experimental and theoretical data, suitable square pyramidal structures have been proposed for these complexes.
This article reports the synthesis and characterization of four Ni(II) Schiff base complexes, [Ni... more This article reports the synthesis and characterization of four Ni(II) Schiff base complexes, [Ni(L) (H2O)], where H2L = N-(dehydroacetic acid)-thiosemicarbazide (H2dha-tsc), N-(dehydroacetic acid)- 4-methyl-3-thiosemicarbazide (H2dha-mtsc), N-(dehydroacetic acid)-4-phenyl-3-thiosemicarbazide (H2dha-ptsc), or N-(dehydroacetic acid)-4-phenylsemicarbazide (H2dha-psc). The nature of bonding and stereochemistry of these complexes have been deduced from elemental analysis, infrared and electronic spectral studies, molar conductance, magnetic measurements, mass spectrometry, thermogravimetric analysis, 1H NMR and 13C NMR studies, and cyclic voltammetry. The stabilities of the complexes were determined in both solid state and solution. Molecular geometry optimizations and vibrational frequency calculations were performed with Gaussian 09 software package using density functional theory (DFT) with B3LYP/6-311G for a ligand (dha-ptscH2) and B3LYP/LANL2DZ combination for [Ni(dha-mtsc)(H2O)]. Based on the combined experimental and theoretical studies, square planar geometry has been proposed for the Ni(II) complexes. The Schiff base ligands and their metal complexes were screened for antibacterial activities against gram-negative bacteria (Escherichia coli ) at different concentrations to get their minimum inhibition concentration values. The bactericidal activity was enhanced in metal complexes as compared to free ligands.
Abstract—This review sums up the necessary research upsurges that occurred since nitric oxide (NO... more Abstract—This review sums up the necessary research upsurges that occurred since nitric oxide (NO) was declared as the signaling molecule in the cardio-vascular system and some recent trends in its study. Metal nitrosyl complexes are the mimicking biological models that exhibit the properties of nitric-oxide-synthase. Their roles in medicine, industry and environmental equilibrium are of immense importance. Besides these, their role in plant pathogenicity is recent research tool in botany. Cancer studies also reveal the nitric oxide, the median line to cancer disease.
The present paper reports the synthesis and characterization of some new sulfa drug based Schiff
... more The present paper reports the synthesis and characterization of some new sulfa drug based Schiff base oxovanadium(IV) complexes of composition, [VO(sal-sdz)2(H2O)]ÆH2O, [VO(sal-sgn)2(H2O)]ÆH2O, [VO(sal-snm)(H2O)]ÆH2O, [VO(sal-smr)2(H2O)]ÆH2O and [VO(dadps)(H2O)]2Æ2H2O, where salsdzH= N-(salicylidene)sulfadizine, sal-sgnH=N-(salicylidene)sulfaguanidine, sal-snmH=N-(salicylidene) sulfanilamide, sal-smrH=N-(salicylidene)sulfamerizine, sal-dadpsH2=N,N0-bis(salicylidene)-4,40- diaminodiphenylsulfone, respectively. Complexes, (1)–(4) were prepared by the reaction of VOSO4Æ5H2O with the Schiff bases in 1:2 metal-ligand ratio while complex (5) in 2:2 metal-ligand ratio in DMF-ethanol medium. The compounds so obtainedwere characterized by different physico-chemical studies, such as, elemental analysis,molar conductance and magneticmeasurements, infrared, ESR, thermogravimetric studies, mass and electronic spectral studies. The overall IR studies conclude that the ligand in complex (1)–(4) behave as monobasic bidentateONdonor,while the ligand in the complex (5) behaves as dibasic tetradentate O2N2 donor. The 3D-molecular modeling and analysis for bond lengths and bond angles have also been carried out for tworepresentative compounds, [VO(sal-snm)2(H2O)]ÆH2O(3) and [VO(dadps)(H2O)]2Æ2H2O (5) to substantiate the proposed structures. Based on these studies suitable octahedral structures have been proposed for these complexes.
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where dhaH = dehydroacetic acid, LH = b-diketones, viz., acetoacetanilide (aaaH), o-acetoacetotoluidide
(o-aatdH), o-acetoacetanisidide (o-aansH), acetylacetone (acacH), methyl acetoacetate (macacH) or ethyl
acetoacetate (eacacH) have been synthesized by the reaction of VOSO45H2O and the ligands given above
in aqueous-ethanol medium. The resulting complexes have been characterized by spectroscopic techniques.
Geometry optimizations were performed with the Gaussian 09 software package by using density
functional theory (DFT) methods with Becke-3–Lee–Yang–Parr (B3LYP) hybrid exchange-correlation
functional and the standard LANL2 MB basis set for dhaH and its complex, [VO(dha)(acac)(H2O)] (4).
HOMO-LUMO structure with energy level diagram of complex [VO(dha)(acac)(H2O)] (4).
mixed-ligand complexes of cobalt(II) of the general composition [Co(dha)(L)(H2O)2], where
dhaH ¼ dehydroacetic acid, LH ¼ b-ketoenolates viz., o-acetoacetotoluidide (o-aatdH), o-acetoacetanisidide
(o-aansH), acetylacetone (acacH) or 1-benzoylacetone (1-bac). The resulting complexes were
formulated based on elemental analysis, molar conductance, magnetic measurements, mass spectrometric,
IR, electronic, electron spin resonance and cyclic voltammetric studies. The TGA based thermal
behavior of one representative complex was evaluated. Molecular geometry optimizations and vibrational
frequency calculations have been performed with Gaussian 09 software package by using density
functional theory (DFT) methods with B3LYP/LANL2MB combination for dhaH and one of its complexes,
[Co(dha)(1-bac)(H2O)2]. Theoretical data has been found in an excellent agreement with the experimental
results. Based on experimental and theoretical data, suitable trans-octahedral structure has been
proposed for the present class of complexes. Moreover, the complexes also showed a satisfactory antibacterial
activity
H2bumpph-gls, H2iso-vmpph-gls, H2pmpph-gls, H2iso-bumpph-gls, H2ampph-gls, and H2vmpphgls,
have been synthesized by the reaction of VOSO4·5H2O and the said ligands in aqueous ethanol.
The resulting complexes have been characterized on the basis of elemental analysis, vanadium determination,
molar conductance, magnetic measurements, thermogravimetric (TG) analysis, infrared,
electronic mass, and electron spin resonance studies. The thermal decomposition processes of one
representative complex is discussed, and the order of reaction (n) and the activation energies (Ea)
have been calculated from TG and differential TG curves. Molecular geometry optimizations, molecular
surface electrostatic potentials, vibrational frequency calculations, bond lengths, bond angles
and dihedral angles, and natural atomic charges obtained by natural bond orbital and Mulliken population
analysis and calculations of molecular energies, highest occupied molecular orbital and lowest
unoccupied molecular orbital were performed with the Gaussian 09 software package using density
functional theory methods with Becke3–Lee–Yang–Parr (B3LYP) hybrid exchange–correlation functional
and the standard 6-311G(+) basis set for (ampph-glsH2) and LANL2DZ basis set for one of its complexes, [VO(ampph-gls)(H2O)]. No imaginary frequency was found in the optimized model
compounds, and hence it ensures that the molecule is in the lowest point of the potential energy surface,
that is, an energy minimum. Finally calculated results were applied to simulate infrared spectra
which show good agreement with observed spectra. Based on experimental and theoretical data,
suitable square pyramidal structures have been proposed for these complexes.
(H2O)], where H2L = N-(dehydroacetic acid)-thiosemicarbazide (H2dha-tsc), N-(dehydroacetic acid)-
4-methyl-3-thiosemicarbazide (H2dha-mtsc), N-(dehydroacetic acid)-4-phenyl-3-thiosemicarbazide
(H2dha-ptsc), or N-(dehydroacetic acid)-4-phenylsemicarbazide (H2dha-psc). The nature of bonding
and stereochemistry of these complexes have been deduced from elemental analysis, infrared and
electronic spectral studies, molar conductance, magnetic measurements, mass spectrometry, thermogravimetric
analysis, 1H NMR and 13C NMR studies, and cyclic voltammetry. The stabilities of the
complexes were determined in both solid state and solution. Molecular geometry optimizations and
vibrational frequency calculations were performed with Gaussian 09 software package using density
functional theory (DFT) with B3LYP/6-311G for a ligand (dha-ptscH2) and B3LYP/LANL2DZ combination
for [Ni(dha-mtsc)(H2O)]. Based on the combined experimental and theoretical studies,
square planar geometry has been proposed for the Ni(II) complexes. The Schiff base ligands and
their metal complexes were screened for antibacterial activities against gram-negative bacteria
(Escherichia coli ) at different concentrations to get their minimum inhibition concentration values.
The bactericidal activity was enhanced in metal complexes as compared to free ligands.
base oxovanadium(IV) complexes of composition, [VO(sal-sdz)2(H2O)]ÆH2O, [VO(sal-sgn)2(H2O)]ÆH2O,
[VO(sal-snm)(H2O)]ÆH2O, [VO(sal-smr)2(H2O)]ÆH2O and [VO(dadps)(H2O)]2Æ2H2O, where salsdzH=
N-(salicylidene)sulfadizine, sal-sgnH=N-(salicylidene)sulfaguanidine, sal-snmH=N-(salicylidene)
sulfanilamide, sal-smrH=N-(salicylidene)sulfamerizine, sal-dadpsH2=N,N0-bis(salicylidene)-4,40-
diaminodiphenylsulfone, respectively. Complexes, (1)–(4) were prepared by the reaction of VOSO4Æ5H2O
with the Schiff bases in 1:2 metal-ligand ratio while complex (5) in 2:2 metal-ligand ratio in DMF-ethanol
medium. The compounds so obtainedwere characterized by different physico-chemical studies, such as, elemental
analysis,molar conductance and magneticmeasurements, infrared, ESR, thermogravimetric studies,
mass and electronic spectral studies. The overall IR studies conclude that the ligand in complex (1)–(4)
behave as monobasic bidentateONdonor,while the ligand in the complex (5) behaves as dibasic tetradentate
O2N2 donor. The 3D-molecular modeling and analysis for bond lengths and bond angles have also been carried out for tworepresentative compounds, [VO(sal-snm)2(H2O)]ÆH2O(3) and [VO(dadps)(H2O)]2Æ2H2O
(5) to substantiate the proposed structures. Based on these studies suitable octahedral structures have been
proposed for these complexes.
where dhaH = dehydroacetic acid, LH = b-diketones, viz., acetoacetanilide (aaaH), o-acetoacetotoluidide
(o-aatdH), o-acetoacetanisidide (o-aansH), acetylacetone (acacH), methyl acetoacetate (macacH) or ethyl
acetoacetate (eacacH) have been synthesized by the reaction of VOSO45H2O and the ligands given above
in aqueous-ethanol medium. The resulting complexes have been characterized by spectroscopic techniques.
Geometry optimizations were performed with the Gaussian 09 software package by using density
functional theory (DFT) methods with Becke-3–Lee–Yang–Parr (B3LYP) hybrid exchange-correlation
functional and the standard LANL2 MB basis set for dhaH and its complex, [VO(dha)(acac)(H2O)] (4).
HOMO-LUMO structure with energy level diagram of complex [VO(dha)(acac)(H2O)] (4).
mixed-ligand complexes of cobalt(II) of the general composition [Co(dha)(L)(H2O)2], where
dhaH ¼ dehydroacetic acid, LH ¼ b-ketoenolates viz., o-acetoacetotoluidide (o-aatdH), o-acetoacetanisidide
(o-aansH), acetylacetone (acacH) or 1-benzoylacetone (1-bac). The resulting complexes were
formulated based on elemental analysis, molar conductance, magnetic measurements, mass spectrometric,
IR, electronic, electron spin resonance and cyclic voltammetric studies. The TGA based thermal
behavior of one representative complex was evaluated. Molecular geometry optimizations and vibrational
frequency calculations have been performed with Gaussian 09 software package by using density
functional theory (DFT) methods with B3LYP/LANL2MB combination for dhaH and one of its complexes,
[Co(dha)(1-bac)(H2O)2]. Theoretical data has been found in an excellent agreement with the experimental
results. Based on experimental and theoretical data, suitable trans-octahedral structure has been
proposed for the present class of complexes. Moreover, the complexes also showed a satisfactory antibacterial
activity
H2bumpph-gls, H2iso-vmpph-gls, H2pmpph-gls, H2iso-bumpph-gls, H2ampph-gls, and H2vmpphgls,
have been synthesized by the reaction of VOSO4·5H2O and the said ligands in aqueous ethanol.
The resulting complexes have been characterized on the basis of elemental analysis, vanadium determination,
molar conductance, magnetic measurements, thermogravimetric (TG) analysis, infrared,
electronic mass, and electron spin resonance studies. The thermal decomposition processes of one
representative complex is discussed, and the order of reaction (n) and the activation energies (Ea)
have been calculated from TG and differential TG curves. Molecular geometry optimizations, molecular
surface electrostatic potentials, vibrational frequency calculations, bond lengths, bond angles
and dihedral angles, and natural atomic charges obtained by natural bond orbital and Mulliken population
analysis and calculations of molecular energies, highest occupied molecular orbital and lowest
unoccupied molecular orbital were performed with the Gaussian 09 software package using density
functional theory methods with Becke3–Lee–Yang–Parr (B3LYP) hybrid exchange–correlation functional
and the standard 6-311G(+) basis set for (ampph-glsH2) and LANL2DZ basis set for one of its complexes, [VO(ampph-gls)(H2O)]. No imaginary frequency was found in the optimized model
compounds, and hence it ensures that the molecule is in the lowest point of the potential energy surface,
that is, an energy minimum. Finally calculated results were applied to simulate infrared spectra
which show good agreement with observed spectra. Based on experimental and theoretical data,
suitable square pyramidal structures have been proposed for these complexes.
(H2O)], where H2L = N-(dehydroacetic acid)-thiosemicarbazide (H2dha-tsc), N-(dehydroacetic acid)-
4-methyl-3-thiosemicarbazide (H2dha-mtsc), N-(dehydroacetic acid)-4-phenyl-3-thiosemicarbazide
(H2dha-ptsc), or N-(dehydroacetic acid)-4-phenylsemicarbazide (H2dha-psc). The nature of bonding
and stereochemistry of these complexes have been deduced from elemental analysis, infrared and
electronic spectral studies, molar conductance, magnetic measurements, mass spectrometry, thermogravimetric
analysis, 1H NMR and 13C NMR studies, and cyclic voltammetry. The stabilities of the
complexes were determined in both solid state and solution. Molecular geometry optimizations and
vibrational frequency calculations were performed with Gaussian 09 software package using density
functional theory (DFT) with B3LYP/6-311G for a ligand (dha-ptscH2) and B3LYP/LANL2DZ combination
for [Ni(dha-mtsc)(H2O)]. Based on the combined experimental and theoretical studies,
square planar geometry has been proposed for the Ni(II) complexes. The Schiff base ligands and
their metal complexes were screened for antibacterial activities against gram-negative bacteria
(Escherichia coli ) at different concentrations to get their minimum inhibition concentration values.
The bactericidal activity was enhanced in metal complexes as compared to free ligands.
base oxovanadium(IV) complexes of composition, [VO(sal-sdz)2(H2O)]ÆH2O, [VO(sal-sgn)2(H2O)]ÆH2O,
[VO(sal-snm)(H2O)]ÆH2O, [VO(sal-smr)2(H2O)]ÆH2O and [VO(dadps)(H2O)]2Æ2H2O, where salsdzH=
N-(salicylidene)sulfadizine, sal-sgnH=N-(salicylidene)sulfaguanidine, sal-snmH=N-(salicylidene)
sulfanilamide, sal-smrH=N-(salicylidene)sulfamerizine, sal-dadpsH2=N,N0-bis(salicylidene)-4,40-
diaminodiphenylsulfone, respectively. Complexes, (1)–(4) were prepared by the reaction of VOSO4Æ5H2O
with the Schiff bases in 1:2 metal-ligand ratio while complex (5) in 2:2 metal-ligand ratio in DMF-ethanol
medium. The compounds so obtainedwere characterized by different physico-chemical studies, such as, elemental
analysis,molar conductance and magneticmeasurements, infrared, ESR, thermogravimetric studies,
mass and electronic spectral studies. The overall IR studies conclude that the ligand in complex (1)–(4)
behave as monobasic bidentateONdonor,while the ligand in the complex (5) behaves as dibasic tetradentate
O2N2 donor. The 3D-molecular modeling and analysis for bond lengths and bond angles have also been carried out for tworepresentative compounds, [VO(sal-snm)2(H2O)]ÆH2O(3) and [VO(dadps)(H2O)]2Æ2H2O
(5) to substantiate the proposed structures. Based on these studies suitable octahedral structures have been
proposed for these complexes.