ISSN (Online) : 2456 - 0774

Email : ijasret@gmail.com

ISSN (Online) 2456 - 0774


NBO, HIRSHFELDSURFACE AND MESP STUDY OF  N-(4-Aminobenzoyl) glycine


Abstract

Abstract- In the present work, the optimized molecular geometry and harmonic vibrational frequencies of a derivative of hippuric acid were calculated by DFT/B3LYP method with 6-31+ G (d,p) basis set. Natural bond orbital analysis (NBO) has been performed on title compound using B3LYP/6-31 +G(d,p) levels in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT) and delocalization of electron density. The Hirshfeld surface analysis and 2D fingerprint plots were computed for the tile compound and reveal that the molecule have stabilized intermolecular interactions. Molecular Electrostatic Potential analysis (MESP) have been studied to predict compound reactivity. Keywords: N-(4-Aminobenzoyl) glycine; DFT; NBO; Hirshfeld surface; MESP

Full Text PDF

IMPORTANT 

Submit paper at ijasret@gmail.com

Paper Submission Open For July 2020
UGC indexed  2017-2019
Last date for paper submission 16th August, 2020
Deadline Submit Paper any time
Publication of Paper Within 01-02 Days after completing all the formalities
Paper Submission Open For online Conference 
Publication Fees(6 Authors) Rs.1000    (Up to 06 Authors)