Density functional theory study of vibrational spectra and assignment of fundamental vibrational modes of 1-methyl-4-piperidone

V. Krishnakumar, Gabor Keresztury, Tom Sundius, S. Seshadri

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

The FT-IR and FT-Raman spectra of 1-methyl-4-piperidone was recorded and the observed bands were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculation based on the density functional theory (DFT) using the standard B3LYP/6-311G** method and basis set combinations. A very good agreement obtained between the simulated and experimental spectra was established and unambiguous vibrational assignments of various modes were proposed based on the results of potential energy distribution (PED) calculations.

Original languageEnglish
Pages (from-to)845-850
Number of pages6
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume68
Issue number3
DOIs
Publication statusPublished - Nov 1 2007

Keywords

  • 1-methyl-4-piperidone
  • DFT calculation
  • Vibrational spectra

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

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