Vibrational spectroscopy analysis and molecular conformational stability of N-((3-methyl-1-(phenylsulfonyl)-1H-indol-2-yl)methyl) acetamide

srinivasan, seshadri s

Abstract

The FTIR and FT Raman vibrational analysis and the fundamental modes of N-((3-methyl-1-(phenylsulfonyl)-1H-indol-2-yl)methyl) acetamide [N3MP2MA] have been carried out. On the basis of quantum chemical calculations in B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p) levels the geometric parameters, vibrational analysis have been obtained. The experimental vibrational data have been compared with the wavenumbers derived theoretically. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear properties such as electric dipole moment and first hyperpolarizability of N3MP2MA have been computed using B3LYP quantum chemical calculations. Finally, the HOMO-LUMO energy gap and the Mulliken population analysis on atomic charges of the title compound has been calculated.

Keyword(s)

N3MP2MA; Potential energy distribution; Natural bond orbital; Natural localized molecular orbital; MEP

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