Scaled quantum chemical calculations and FT-IR, FT-Raman spectral analysis of 2-methyl piperazine

Abstract

The vibrational spectra of 2-methyl piperazine (2MPZ) have been computed using B3LYP methodology and 6-31G* and 6-31G** basis sets. The solid phase FT-IR and FT-Raman spectra were recorded in the region 4000-400 and 3500-100 cm(-1), respectively. A close agreement was achieved between the observed and calculated frequencies by employing normal coordinate calculations. The observed and simulated spectra were found to be well comparable.