ABSTRACT. FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N'-(Pyridin-2-yl) methylene) nicotinohydrazide (P2CNH) have been recorded and analyzed. The optimized molecular structures, vibrational assignment of P2CNH have been investigated by using DFT/B3LYP/6-311++G(d,p) level of theory. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. Hyperconjugative interaction and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The energy gap of the molecule was found using HOMO and LUMO calculation. The electronic transition was studied using TD-DFT method. In addition of mulliken atomic charges and MEP surface have been also analyzed.

ABSTRACT. The Spectral Characterization of (E)-5-(2-phenyldiazenyl)-2-hydroxy benzaldehyde (PDHB)were carried out by using FT-IR, FT-Raman and UV-Vis spectroscopic techniques. All the recorded spectral results were compared with calculated results. The optimization has been performed on the title compound using B3LYP/6-311++G(d,p) level of theory. The optimized bond parameters of PDHB molecule was compared with X-ray diffraction data of related molecule. To study the intra-molecular charge transfers within the molecule the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. In addition of Mulliken atomic charges and thermodynamic properties were also calculated and analyzed.

Abstracts: In the present study, a new derivative had been designed by bridge elongation and push-pull strategy from (E)-Nʹ-(Pyridin-2-ylmethylene) isonicotinohydrazide (P2MINH) with the aim to enhance electronic and charge transport properties. The geometrical parameters of the title compound were calculated. The molecular structure, IR and Raman spectra of the isonicotinohydrazide were interpreted by comparing the experimental results with the theoretical B3LYP/6-311++G (d, p) calculations. The data obtained from density functional theory (DFT) computation was used to perform total energy distribution (TED) analysis using scaled quantum mechanics (SQM) method to complement and give insight in the experimental vibrational assignment. The electronic transition was studied using UV-Vis spectrum recorded in the region 200-600nm. The 1 H and 13 C nuclear magnetic resonance (NMR) chemical shift of the title compound were also calculated. The molecular docking solved the binding mode of 3DL6 complex. This work can serve as a basis for better drug design of highly selective human lanosterol 14-alpha dimethylase in complex with ketoconazole.

The Spectral Characterization of (E)-5-(2-phenyldiazenyl)-2-hydroxy benzaldehyde (PDHB) were carried out by using FT-IR, FT-Raman and UV-Vis spectroscopic techniques. All the recorded spectral results were compared with calculated results. The optimization has been performed on the title compound using B3LYP/6-311++G(d,p) level of theory. The optimized bond parameters of PDHB molecule was compared with X-ray diffraction data of related molecule. To study the intra-molecular charge transfers within the molecule the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. In addition of Mulliken atomic charges and thermodynamic properties were also calculated and analyzed.

The structural and the harmonic vibrational frequency analyses of (E)-N'-(3, 4 dimethoxybenzylidene) isonicotinohydrazide (DMBINH) were carried out at the hybrid density-functional method (B3LYP/6-311++G(d,p). The recorded FT-IR and FT-Raman spectra of (DMBINH) in the mid-IR region in the solid phase have been weighed against those of the theoretically computed frequencies. The electronic properties such as HOMO-LUMO.