P. Ramesh, M. Lydia Caroline, S. Muthu
Jan 15, 2020
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0
Influential Citations
23
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The bromo based theyophen chalcone derivative 1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)-phenyl] prop-2-en-1-one (BTDAP) has been investigated by spectroscopy and quantum chemistry methods using Gaussian09 software package. The stable conformation of molecular structure, vibrational frequencies and electronic absorption spectra were established using B3LYP/6-311++G(d,p) and M062x/6-311++G(d,p) calculations. The Infrared intensities, Raman scattering active regions have been calculated. UV–Visible absorption spectrum has showed the best agreement with their experimental results. The formation of the donor and the acceptor stabilization energies, molecular bonding which is composed from orbitals that have been localized on different atoms and molecular bond angular properties were investigated using NBO, NLMO and NHO calculations. Frontier molecular orbital analysis which explains the energy gap between the ground state HOMO and first excited state LUMO energies were determined. Besides, the chemical properties of condensed Fukui function, MEP and electron-hole charge transfer within the molecule due to excitation for three excited states were obtained by multiwfn software. Molecular docking studies were performed for the title compound with Monoamine oxidase A and B inhibitions.