Vibrational assignment of the spectral data, molecular dipole moment, polarizability, first hyperpolarizability, HOMO-LUMO and thermodynamic properties of 5-nitoindan using DFT quantum chemical calculations.

Abstract

The vibrational spectra of 5-nitroindan (NI) was computed using B3LYP methodology with 6-31G(*) and 6-31G(**) basis sets. The FTIR and FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1) respectively. A similarity was achieved between the observed and calculated frequencies by refinement of the scale factors. The (1)H and (13… (More)
DOI: 10.1016/j.saa.2013.08.089

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