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

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.

Keywords:

• Fourier transform infrared
• Fourier transform-Raman
• NBO
• NMR
• docking studies

Acknowledgements

Authors gratefully thank Sophisticated Analytical Instrument Facility (SAIF), IIT Madras and Department of Chemistry, Annamalai University, Tamilnadu for spectral studies.

Disclosure statement

No potential conflict of interest was reported by the authors.

Correction Statement

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