C. Bell, D. Dhas
Nov 18, 2019
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Journal
International journal of engineering research and technology
Abstract
Vibrational spectral analysis and quantum chemical computation of [(4-Hydroxyphenyl)amino] (oxo) acetic acid have been carried out by using MP2 level with 6-31G(d,) basis set. The equillibrium geometry, various bonding features and harmonic vibrational wavenumber of [(4Hydroxyphenyl)amino] (oxo) acetic acid have been computed by MP2 method. The calculated molecular geometry has been compared with the experimental data. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intramolecular interactions. Energy of the highest occupied molecular orbital (HOMO) and lowest unoccupied (LUMO) molecular orbital have been predicted. The molecular electrostatic potential (MESP) were constructed. The absorption spectrum of the molecule was studied using time-dependent density functional theory (TDDFT) method.