학술논문
Spectroscopic Studies (FT-IR, FT-Raman and UV-Vis), NBO Analysis, HOMO-LUMO, First Order Hyperpolarizability and Docking Studies of 4-[4-(Bromo-Phenylimino)-Methyl]-2-Ethoxy Phenol.
Document Type
Article
Source
Subject
*MOLECULAR docking
*FRONTIER orbitals
*BROMOPHENOLS
*ATOMIC orbitals
*NATURAL orbitals
*PHENOL
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Language
ISSN
1040-6638
Abstract
The FT-IR, FT-Raman and UV-Vis spectra of 4-[4-(bromo-phenylimino)-methyl]-2-ethoxy phenol (4BPMEP) were recorded and analyzed. The optimized geometrical parameters were calculated. The total energy distribution (TED) analysis was used to find the complete vibrational assignments. The UV-Vis spectra were recorded and analyzed. The hyper conjugative interaction energy E(2) and donor (i), acceptor (j) electron densities (EDs) were calculated by natural bond orbital (NBO) analysis. The band gap energy of 4BPMEP was calculated by highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) analysis. The electronic transition was studied by UV-Vis analysis of 4BPMEP with B3LYP/6-311++G(d,p) level of basis set. The non - linear optical (NLO) behavior, molecular electrostatic potential (MEP) and thermodynamic properties were also calculated. In addition, Gauge invariant atomic orbital (GIAO) method was used to calculate 1H and 13C NMR chemical shift values of 4BPMEP in the ground state at B3LYP/6-311++G(d,p) basis set. To establish the information about interactions between topoisomerase DNA gyrase enzymes and the novel compound, docking studies were carried out by Schrödinger software. [ABSTRACT FROM AUTHOR]