R. Gayathri
Apr 4, 2018
Citations
0
Influential Citations
7
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract In this work, a joint experimental (FTIR, FT-Raman & NMR) and theoretical (DFT) study on the structure and the vibrations of 1,4-diacetoxy-2-methylnaphthalene (DAMN) are compared and analyzed. The assignment of each normal mode has been made using the observed and calculated frequencies. The optimized geometries, harmonic vibrational wavenumbers and intensities of vibrational bands of 1,4-diacetoxy-2-methylnaphthalene(DAMN) have been carried out using the B3LYP, B3PW91 method using the standard 6–311++G(d,p) basis set calculations in this investigation. The energy gap of HOMO-LUMO explains the eventual charge transfer interaction within the molecule, which influences the biological activity of the molecule and also energy serves as a measure of the excitability of a molecule. Fukui indices to determine the local reactive site for the molecular systems during electrophilic, nucleophilic, radical and dual descriptor attacks. The results clearly show the superiority of MPA scheme. In this environment, it is possible to balance the stabilization among inhibiting molecules. In this study, the highest value of ΔEback-donation is −0.39145 eV.