Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Abstract
Quantum computational and vibrational spectroscopic analysis on Methyl 3-(2-(acetamidomethyl)-1-(phenylsulfonyl)indolin-3-yl)propanoate
Author(s): R Srinivasaraghavan, S. Seshadri and T. GnanasambandanThe complete vibration analysis of the fundamental modes of methyl 3-(2-(acetamidomethyl)-1- (phenylsulfonyl)indolin-3-yl)propanoate was carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The equilibrium geometry, harmonic vibrational wavenumbers of the compound were studied with the help of DFT method adopting 6-31G(d,p) and 6-311++G(d,p) basis sets. The theoretical results were interpreted with the IR and Raman spectral values. The value of Mulliken atomic charges, HOMO–LUMO energy gap were calculated. The intramolecular contacts were interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis to ascertain the charge distribution. The Molecular electrostatic potential studies were calculated for the compound to observe the electron densed region. Important non-linear properties such as electric dipole moment and first hyperpolarizability of the compound were computed using B3LYP quantum chemical calculations.
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