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

DM, Suresh; M, Amalanathan; S, Sebastian; D, Sajan; Joe I, Hubert; Jothy V, Bena; I, Nemec

doi:10.1016/j.saa.2013.06.077

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

Shared by NobleBlocks on Jul 1, 2013 • 12:00 AM UTC

Authors:

Suresh DM

Amalanathan M

Sebastian S

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

DFT

Nbo

Vibrational Spectra

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