Normal mode analysis of the vibrational spectrum of tropolone - A molecule with seven-membered ring

Hanna Rostkowska, Leszek Lapinski, Maciej J. Nowak, Ludwik Adamowicz

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

Infrared spectra of tropolone (2-hydroxy-2,4,6-cycloheptatriene-1-one) isolated in Ar and N2 matrices are compared with the spectra theoretically calculated at the DFT (density functional theory) Becke, Lee, Yang, Paar (B3LYP)/6-31++G** and Møller-Plesset of the second order (MP2)/6-31+G* levels. The good agreement between experimental spectrum and DFT results allowed assignment of the bands observed in the IR spectrum to the theoretically predicted normal modes described in terms of potential energy distribution (PED). Internal coordinates describing in-plane and out-of-plane deformations of the seven-membered ring of D7h symmetry (and for eight-membered ring of D8h symmetry) were designed for the purpose of normal mode analysis.

Original languageEnglish (US)
Pages (from-to)1163-1173
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume90
Issue number3
DOIs
StatePublished - Nov 5 2002

Keywords

  • Eight-membered ring
  • Infrared spectra
  • Internal coordinates
  • Matrix isolation
  • Seven-membered ring
  • Tropolone

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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