The synthetic nucleoside acyclovir is considered an outstanding model of the natural nucleoside guanosine. With the purpose of deepening on the influence and nature of non-covalent interactions regarding molecular recognition patterns,... more
The synthetic nucleoside acyclovir is considered an outstanding model of the natural nucleoside guanosine. With the purpose of deepening on the influence and nature of non-covalent interactions regarding molecular recognition patterns, three novel Cu(II) complexes, involving acyclovir (acv) and the ligand receptor N-(2-hydroxyethyl)ethylenediamine (hen), have been synthesized and thoroughly characterized. The three novel compounds introduce none, one or two acyclovir molecules, respectively. Molecular recognition has been evaluated using single crystal X-ray diffraction. Furthermore, theoretical calculations and other physical methods such as thermogravimetric analysis, infrared and UV-Vis spectroscopy, electron paramagnetic resonance and magnetic measurements have been used. Theoretical calculations are in line with experimental results, supporting the relevance of the [metal-N7(acv) + H-bond] molecular recognition pattern. It was also shown that (hen)O-H group is used as preferred...
Research Interests: Chemistry, Crystallography, Medicine, Molecular Recognition, Pharmaceuticals, and 9 moreDFT, Non-covalent interactions, Thermogravimetric Analysis, Enseñanza - Aprendizaje Ciencias Naturales Y Exactas, Química Orgánica, Acyclovir, MDPI, Pharmacology and pharmaceutical sciences, and Ciencias Químicas
We report the synthesis and X-ray solid-state structure of two eucalyptol derivatives. Both compounds form self-assembled dimers establishing C–H⋯O hydrogen bonds and H⋯H bonding interactions.
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Based on experimental and computational data, a complex network of intermolecular interactions has been rationalized for antipyrine compounds.
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Transition metal M(ii) (M = Mn, Fe, Cu, Zn, Cd) nitroprussides with 1-methyl-imidazole were prepared and characterized by spectroscopic techniques, thermal analysis, and powder (Fe complex) and single-crystal XRD.
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This manuscript reports novel ‘main-part’ isostructuralism in two new metal complexes with 1-methylimidazole: crystal structures, energy calculations and magnetic properties.
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This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals... more
This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals or salts of composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted with isoniazid. An N′-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic acid. These prepared compounds were well characterized by elemental analysis, and spectroscopic methods, and their three-dimensional molecular structure was determined by single crystal X-ray crystallography. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and its derivatives. The remaining hydrogen-bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in ea...
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The structure-directing role of a variety of noncovalent interactions in the solid state of pyrazolyl-thiazole derivatives has been analyzed energetically using DFT calculations and by means of Hirshfeld surface analysis.
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Research Interests: Chemistry, Crystallography, Supramolecular Chemistry, Medicine, Molecular modeling, and 12 moreCrystal structure, Density Functional Theory, Non-covalent interactions, Intermolecular Interactions, Hydrogen Bond, Hydrogen Bonding, THEORETICAL AND COMPUTATIONAL CHEMISTRY, Vibrational Analysis, Enseñanza - Aprendizaje Ciencias Naturales Y Exactas, DFT Calculations, Molecule, and Ciencias Químicas
M(II) complexes with sulfadiazine (SDZ) and imidazole (Im) acting as co‐ligand, [M(SDZ)2(Im)2] (M=Co, Ni, Cu and Zn), have been synthesized and characterized. The crystal structure of Co(II) complex (1) is reported, and a similar... more
M(II) complexes with sulfadiazine (SDZ) and imidazole (Im) acting as co‐ligand, [M(SDZ)2(Im)2] (M=Co, Ni, Cu and Zn), have been synthesized and characterized. The crystal structure of Co(II) complex (1) is reported, and a similar structure for the other three complexes is inferred by elemental analysis, IR and electronic spectra. The Co(II) complex is stabilized by intermolecular N–H⋅⋅⋅N, N–H⋅⋅⋅O and C–H⋅⋅⋅O hydrogen bonds, as well as C–H⋅⋅⋅π interactions. An investigation of those structural motifs via Hirshfeld surface analysis has been performed. Energy framework calculations have been carried out to analyze and visualize the 3D topology of the crystal assembly, indicating that the electrostatic energy is dominant over the dispersion one in the most energetic dimer (Motif 1), unlike two related cobalt‐sulfadiazine complexes with other co‐ligands where the dispersion component is more relevant. Further, the relative strength of the bifurcated N–H⋅⋅⋅N/O hydrogen bonds has been anal...
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A new series of CuII, NiII, CoII, and MnIII complexes have been synthesised from the (6Z)-6-(7-trifluoromethyl-1,2,3,4-tetrahydro-5H-1,4-diazepin-5-ylidene)cyclohexa-2,4-dien-1-one (HDZP) ligand. These complexes were characterised by... more
A new series of CuII, NiII, CoII, and MnIII complexes have been synthesised from the (6Z)-6-(7-trifluoromethyl-1,2,3,4-tetrahydro-5H-1,4-diazepin-5-ylidene)cyclohexa-2,4-dien-1-one (HDZP) ligand. These complexes were characterised by elemental, spectroscopic (IR and UV-vis), and thermal analysis. The crystal structure of Cu-DZP was solved by X-ray diffraction methods. The complex crystallises in the monoclinic P21/c space group, with two molecules per unit cell. The crystal lattice is stabilised by different intra and intermolecular interactions. Hirshfeld surface analysis was employed to obtain additional information about interactions that are responsible for the crystal packing. Quantitative examination of the fingerprint plots indicated the dominant contribution of H⋯H and H⋯X (X=O, F) interactions in the crystal packing. In addition, C–H⋯chelate ring (CR) and C–H⋯π interactions are described in detail and evaluated using DFT calculations. The antibacterial properties and the me...
Research Interests: Chemistry, Crystallography, Supramolecular Chemistry, Crystal structure, Metal Complexes, and 11 moreQuímica, Metal, Intermolecular Interactions, CHEMICAL SCIENCES, Macromolecule, Crystal, Enseñanza - Aprendizaje Ciencias Naturales Y Exactas, DFT Calculations, Molecule, Ligand, and Ciencias Químicas
A combined experimental and theoretical study and cytotoxicity assays of diethylaminophenyl-based Schiff base Cu(ii) and VO(iv) complexes are reported. The Cu(ii) complex shows interesting chelate ring⋯π interactions in the crystal... more
A combined experimental and theoretical study and cytotoxicity assays of diethylaminophenyl-based Schiff base Cu(ii) and VO(iv) complexes are reported. The Cu(ii) complex shows interesting chelate ring⋯π interactions in the crystal structure.
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In this study, we report the synthesis, structural and magnetic properties of coordination polymers based on transition metal nitroprussides and 2-methylimidazole as ligands.
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The Schiff base of the title has been synthesized and its crystal structure determined by single-crystal X-ray diffraction. The compound was characterized by IR, Raman, (1)H NMR, (13)C NMR and electronic absorption spectra. DFT... more
The Schiff base of the title has been synthesized and its crystal structure determined by single-crystal X-ray diffraction. The compound was characterized by IR, Raman, (1)H NMR, (13)C NMR and electronic absorption spectra. DFT calculations provide the quantum chemical basis for the observed molecular conformation. A study of intermolecular interactions of the title compound is compared with seven other closely related structures and reveals that molecules in most of the compounds are linked by a cooperative effect of strong and weak hydrogen bonds, CH(…)π, and π(…)π stacking interactions, and also lp(…)π contacts. Lattice energy calculations indicate that the dispersion component is the major contribution, with the coulombic term playing a significant role in the total energy. Interaction energies for molecular pairs involving NH···N bonds indicate a dominant contribution to packing stabilization coming from coulomb component. Hirshfeld surfaces and 2D-fingerprint plots allowed us ...
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Research Interests: Chemistry, Crystallography, Supramolecular Chemistry, Supramolecular self-assembly, Crystal structure, and 13 moreDifferential scanning calorimetry, Schiff bases, Hydrogen Bond, Schiff Base, THEORETICAL AND COMPUTATIONAL CHEMISTRY, Enseñanza - Aprendizaje Ciencias Naturales Y Exactas, Molecule, Mesomorphic Properties, Quantum Chemical Calculations, Molecular Structure, natural bond orbital (NBO), Hirshfeld surface analysis, and Ciencias Químicas
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Research Interests: Chemistry, Analytical Chemistry, Computational Chemistry, Quantum Theory, Medicine, and 8 moreFourier transform infrared spectroscopy, Raman and infrared Spectroscopy, Molecular Conformation, Enseñanza - Aprendizaje Ciencias Naturales Y Exactas, Molecule, Conformational Isomerism, natural bond orbital (NBO), and Ciencias Químicas
The molecular structure and conformational properties of 2,2,2-trichloroethylacetate, CH(3)CO(2)CH(2)CCl(3), were determined by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. The theoretical study was... more
The molecular structure and conformational properties of 2,2,2-trichloroethylacetate, CH(3)CO(2)CH(2)CCl(3), were determined by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. The theoretical study was complemented with experimental measurements such as IR and Raman spectroscopy. The experimental and calculations confirm the presence of two conformers, one with anti, gauche conformation (C1 symmetry) and another with anti, anti form (Cs symmetry). The conformational preference was studied using the total energy scheme, NBO and AIM analysis. The infrared spectra of CH(3)CO(2)CH(2)CCl(3) are reported in the liquid and solid phases and the Raman spectrum in liquid phase. Using calculated frequencies as a guide, evidence for both C1 and Cs conformers is obtained in the IR and Raman spectra.
Research Interests: Chemistry, Analytical Chemistry, Computational Chemistry, Structure, Raman Spectroscopy, and 12 moreMedicine, Ab initio calculations, Infrared spectroscopy, Fourier transform infrared spectroscopy, Ethane, Molecular Conformation, Ab Initio, Enseñanza - Aprendizaje Ciencias Naturales Y Exactas, DFT Calculations, Conformational Isomerism, natural bond orbital (NBO), and Ciencias Químicas
En la concepcion de toda edificacion en Europa se establece una serie de requisitos minimos energeticos y constructivos, establecidos a traves de la transposicion de la nueva Normativa con dos claros objetivos, por una parte la reduccion... more
En la concepcion de toda edificacion en Europa se establece una serie de requisitos minimos energeticos y constructivos, establecidos a traves de la transposicion de la nueva Normativa con dos claros objetivos, por una parte la reduccion del consumo energetico en el sector mas importante de usuarios, que es la edificacion, asi como la disminucion de las emisiones de CO2, constituyendo ambos factores la proxima tendencia denominada Edificios de emisiones nulas. Con objeto de incrementar la e? ciencia global del sistema se plantea una climatizacion hibrida integrando sistemas aerotermicos y geotermicos, acorde a un algoritmo matematico, empleandose como sistemas de distribucion energetica aquellos basados en el principio de la radiacion, es decir: superficies radiantes, suelo radiante, techos radiantes y vigas frias.
Research Interests: Philosophy and Humanities
Research Interests: Chemistry, Analytical Chemistry, Crystallography, Raman Spectroscopy, Medicine, and 10 moreCrystal structure, NBO analysis, Spectrum analysis, THEORETICAL AND COMPUTATIONAL CHEMISTRY, Enseñanza - Aprendizaje Ciencias Naturales Y Exactas, DFT Calculations, Molecule, Ciencias Fisicas, Molecular Structure, and Ciencias Químicas
Research Interests: Chemistry, Analytical Chemistry, Crystallography, Quantum Theory, Raman Spectroscopy, and 14 moreMedicine, Macromolecular X-Ray Crystallography, Crystal structure, Anti-Bacterial Agents, Raman and infrared Spectroscopy, Ab Initio, Enseñanza - Aprendizaje Ciencias Naturales Y Exactas, Molecule, Ciencias Fisicas, Halogenation, Conformational Isomerism, natural bond orbital (NBO), Sulfonamides, and Ciencias Químicas
Several vinyl-, propenyl-, (bromoalkenyl)-, and (cyanoalkenyl)phosphonate derivatives have been synthesized. The (2-cyanovinyl)phosphonates have been obtained with an important improvement in the yield (40% versus 6%). The separation of... more
Several vinyl-, propenyl-, (bromoalkenyl)-, and (cyanoalkenyl)phosphonate derivatives have been synthesized. The (2-cyanovinyl)phosphonates have been obtained with an important improvement in the yield (40% versus 6%). The separation of the E and Z isomers of the cyano derivatives and their hydrolysis to the corresponding phosphonic acids have been studied. The bromination and dehydrobromination of some alkenylphosphonic derivatives have also been studied. Spectroscopical studies from UV, IR, Raman, and H, C, and P NMR have been performed in most of these derivatives. The C=C/P=0 π conjugation exists but it is weak in all these compounds. Dipole moments and C=C/P=0 conformational populations have been calculated theoretically by ab initio methods. The effect of the solvent polarity on the conformational population has been observed by IR spectroscopy disclosing two C=C/PO conformers. Experimental and theoretical results have been compared, a high level of agreement has been found
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... STRUCTURE REFINEMENT, SPECTROSCOPIC STUDY AND MAGNETIC PROPERTIES OF YTTRIUM HEXACYANOFERRATE (III) Diego M. Gil 1 , MC Navarro 1 , MC Lagarrigue 1 , Julio Guimpel 2 ... 74 (1988) 9 [15] Kumar Karan N, Mitra S, Golzar Hossain GM,... more
... STRUCTURE REFINEMENT, SPECTROSCOPIC STUDY AND MAGNETIC PROPERTIES OF YTTRIUM HEXACYANOFERRATE (III) Diego M. Gil 1 , MC Navarro 1 , MC Lagarrigue 1 , Julio Guimpel 2 ... 74 (1988) 9 [15] Kumar Karan N, Mitra S, Golzar Hossain GM, Abdul Malik KM ...
Research Interests: Chemistry, Scanning Electron Microscopy, Molecular, Crystal structure, Infrared spectroscopy, and 12 moreMagnetic Properties, Powder X-Ray Diffraction, Yttrium, Thermal Analysis, Spectrum, Differential Thermal Analysis, IR Spectroscopy, Thermal Decomposition, Low Temperature, THEORETICAL AND COMPUTATIONAL CHEMISTRY, Molecular Structure, and X ray powder diffraction
Ab initio and density functional theory (DFT) methods have been employed to study the molecular structural conformations and hydrated forms of both salicylamide (SAM) and O‐hydroxybenzoyl cyanide (OHBC). Molecular geometries and... more
Ab initio and density functional theory (DFT) methods have been employed to study the molecular structural conformations and hydrated forms of both salicylamide (SAM) and O‐hydroxybenzoyl cyanide (OHBC). Molecular geometries and energetics have been obtained in the gaseous phase by employing the Møller–Plesset type 2 MP2/6‐311G(2d,2p) and B3LYP/6‐311G(2d,2p) levels of theory. The presence of an electron‐releasing group (SAM) leads to an increase in the energy of the molecular system, while the presence of an electron‐withdrawing group (OHBC) drastically decreases the energy. Chemical reactivity parameters (η and μ) have been calculated using the energy values of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) obtained at the Hartree–Fock (HF)/6‐311G(2d,2p) level of theory for all the conformers and the principle of maximum hardness (MHP) has been tested. The condensed Fukui functions have been calculated using the atomic charges obtai...
Research Interests: Chemistry, Computational Chemistry, Quantum Chemistry, Nuclear Magnetic Resonance, Density Functional Theory, and 12 moreHydrogen Bond, Solvent Effect, Local minima, Hartree fock method, Chemical Shift, THEORETICAL AND COMPUTATIONAL CHEMISTRY, Ab Initio, Molecule, Frequency Analysis, Molecular Structure, Conformational Isomerism, and natural bond orbital (NBO)
Información del artículo La deformabilidad de las estructuras de hormigón en la edificación: su evolución.
... Coordinación e ingeniería del transporte. Información General. Autores: Rafael Soler, DiegoMartín Gil; Editores: Universidad Politécnica de Madrid; Año de publicación: 2001; País: España; Idioma: Español; ISBN : 84-86451-41-8. Otros... more
... Coordinación e ingeniería del transporte. Información General. Autores: Rafael Soler, DiegoMartín Gil; Editores: Universidad Politécnica de Madrid; Año de publicación: 2001; País: España; Idioma: Español; ISBN : 84-86451-41-8. Otros catálogos. ...