Vibrational spectra, scaled quantum-mechanical (SQM) force field and assignments for 4H-pyran-4-one

Pál Császár, Attila Császár, Árpád Somogyi, Zoltán Dinya, Sándor Holly, Miklós Gál, James E. Boggs

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The gas phase i.r. spectrum of 4H-pyran-4-one (hereafter called γ-pyrone) has been recorded in the 4000-400 cm-1 region by a Nicolet 7199 FTIR spectrometer and interpreted using a general valence force field calculated quantum mechanically at the ab initio level with a split-valence 4-21 basis. Assignment of certain fundamentals was facilitated by information gained from the i.r. and Raman spectra of the melt and from the i.r. spectrum of the saturated solution in CCl4. To account for systematic computational errors, the theoretical ab initio force field was scaled using a set of constants derived by the empirical fitting of force fields computed for related molecules to their observed spectra. Either the scale factors derived for a family of open-chain molecules or, better, for benzene could be used to yield a scaled force field which gave unequivocal assignments for γ-pyrone. The method promises to be of general applicability for molecules of this complexity.

Original languageEnglish
Pages (from-to)473-486
Number of pages14
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Volume42
Issue number4
DOIs
Publication statusPublished - 1986

ASJC Scopus subject areas

  • Engineering(all)

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