Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate – DFT approach

Suresh, D.M.; Amalanathan, M.; Sebastian, S.; Sajan, D.; Hubert Joe, I.; Bena Jothy, V.; Němec, Ivan

doi:10.1016/j.saa.2013.06.077

Public

Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate – DFT approach

Published in Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy • Jul 1, 2013

Authors:

D.M. Suresh

M. Amalanathan

S. Sebastian

Abstract

The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised ...

Subject

Natural bond orbital

Formate

Chemistry

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