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Analysis of vibrational spectra of 2 and 3-methylpiperidine based on density functional theory calculations

Journal
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
Publisher
Elsevier
Publication Date
Jan 01, 2009
Volume
74
Issue
1
Identifiers
DOI: 10.1016/j.saa.2009.05.025
Keywords
License
Unknown

Abstract

Abstract The experimental and theoretical vibrational spectra of 2 and 3-methylpiperidine (abbreviated as 2-MP and 3-MP) were studied. The FT-Infrared spectra of 2-MP and 3-MP molecules were recorded in the liquid phase. The structural and spectroscopic analysis of the title molecules were made by using density functional harmonic calculations. For the title molecules, only one form was found most stable structure by using B3LYP level with the 6-311G (d,p) basis set. Selected experimental bands were assigned and characterized based on the scaled theoretical wave numbers by their total energy distribution (TED).

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