title: 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.
authors.affiliation: Department of Physics, Periyar University, Salem, India. vkrishna_kumar@yahoo.com
authors.forename: V
authors.initials: V
authors.lastname: Krishnakumar
authors.forename: S
authors.initials: S
authors.lastname: Seshadri
mesh_terms: D002244:Carbon; D006859:Hydrogen; D008956:Models, Chemical; D009584:Nitrogen; D010879:Piperazines / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: C435643:2-methyl piperazine; D010879:Piperazines; D002244:Carbon; D006859:Hydrogen; D009584:Nitrogen