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

Authors
  • Erdogdu, Yusuf1
  • Güllüoğlu, M Tahir
  • 1 Department of Physics, Ahi Evran University, 40040 Kirsehir, Turkey. [email protected] , (Turkey)
Type
Published Article
Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Publication Date
Sep 15, 2009
Volume
74
Issue
1
Pages
162–167
Identifiers
DOI: 10.1016/j.saa.2009.05.025
PMID: 19574090
Source
Medline
Language
English
License
Unknown

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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