In this study, 4-chloro-2-[(4-chlorobenzylidene)-amino]phenol molecule (C13H9Cl2NO) was investigated using experimental spectroscopic techniques and quantum chemical methods. The structure of molecule has been characterized by using... more
In this study, 4-chloro-2-[(4-chlorobenzylidene)-amino]phenol molecule (C13H9Cl2NO) was investigated using experimental spectroscopic techniques and quantum chemical methods. The structure of molecule has been characterized by using both FT-IR and NMR (1H, 13C) spectroscopic techniques. The IR spectrum of the title molecule was recorded in the 400-4000 cm-1 region. The 1H and 13C-NMR spectra of the molecule were recorded. The geometry, vibrational frequencies, 1H and 13C-NMR chemical shift values of the title molecule in the ground state were calculated by using the DFT/B3LYP method with 6-31G*, 6-311G** and LANL2DZ basis sets. The calculated geometric parameters, vibrational frequencies and chemical shift values were compared with experimental data of title molecule. In addition to all this non-linear optical properties, potential energy surface (PES), frontier molecular orbitals (FMOs), molecular electrostatic potential and Mulliken population analysis for corresponding molecule were theoretically investigated using quantum mechanical calculations. The results showed a good agreement between experimental and calculated data and provide some important estimates for title molecule.
tThe paper reports the preparation of twelve imino-chitosan biopolymer films by acid condensation of theamino groups of chitosan with various aldehydes, in aqueous medium, followed by slow water removal.FTIR spectroscopy has shown drastic... more
tThe paper reports the preparation of twelve imino-chitosan biopolymer films by acid condensation of theamino groups of chitosan with various aldehydes, in aqueous medium, followed by slow water removal.FTIR spectroscopy has shown drastic conformation changes of chitosan macromolecular chains – froma stiff coil to a straight one, while wide angle X-ray diffraction evidenced a layered morphology of thebiopolymer films. Contact angle and surface free energy determination indicated a higher biocompati-bility of the new biopolymers as compared to the chitosan parent, while the microbiological screeningdemonstrated their self-defense properties against common and virulent pathogen agents. It was con-cluded that the reversibility of imine forming promotes the self-assembling of imino-chitosan biopolymerfilms into a lamellar morphology and, on the other hand, the slow release of the antimicrobial aldehydein the microbiological culture.The obtained results demonstrate that chitosan polyamine is a challenging workbench to functionalbiodynamic materials.
The 2-hydroxy-1-naphthaldehyde based Schiff base zwitterions: (E)-1-(((4-methoxyphenyl)iminio)methyl)naphthalen-2-olate (3a) and (E)-1-(((2-methoxy-4-nitrophenyl)iminio)methyl)naphthalen-2-olate (3b) have been obtained from the... more
The 2-hydroxy-1-naphthaldehyde based Schiff base zwitterions: (E)-1-(((4-methoxyphenyl)iminio)methyl)naphthalen-2-olate (3a) and (E)-1-(((2-methoxy-4-nitrophenyl)iminio)methyl)naphthalen-2-olate (3b) have been obtained from the condensation reaction of 2-hydroxy-1naphthaldehyde and substituted aniline. The structures of these Schiff base zwitterions have been verified unambiguously by the single-crystal X-ray diffraction analysis. The SC-XRD (single crystal X-ray diffraction) exploration revealed that both compounds have same crystal system, i.e., monoclinic, and same space group, i.e., P21/c. Also, there are intermolecular attractive forces that are responsible for the stabilization of these organic frameworks. Additionally, these structures have been thoroughly explored by the density functional theory (DFT) calculations. The optimized geometries were found to be close to the experimental structures. The analysis of frontier molecular orbitals (FMOs) suggested that 3a would be more stable towards redox reactions than 3b. Therefore, modifying the imine-zwitterion structure with the nitro group and changing the position of methoxy group would increase the reactivity of the resulting species. This is further supported by the computed global reactivity parameters (GRPs): both compounds should be considered as noticeably stable, both from thermodynamic and kinetic points of view, with 3a showing even higher stability. The compound 3b was shown to be more reactive in redox processes, being more prone to be reduced rather than oxidized. The higher stability of 3a was further supported by the NBO analysis results.
In this research, new derivatives of poly (propylene imine) dendrimer were synthesized using propylamine and ethylenediamine. First, amines via aza-Micheal addition reacted with methyl acrylate, then their products were affected treated... more
In this research, new derivatives of poly (propylene imine) dendrimer were synthesized using propylamine and ethylenediamine. First, amines via aza-Micheal addition reacted with methyl acrylate, then their products were affected treated with poly (propylene imine) dendrimer (PPI). The products were identified by FT- IR, 1 HNMR and 13CNMR methods. Morphology and size of particles were evaluated by scanning electron microscopy.
