Theoretical calculations and infrared absorption spectra of ap- and sp-methyl vinyl ketone in solid Ar

K. Sankaran, Yuan-Pern Lee*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

Infrared absorption spectra of methyl vinyl ketone (MVK, butenone) isolated in solid Ar were recorded. Irradiation of MVK at 308 nm partially converts antiperiplanar (ap-, previously called s-trans) MVK to synperiplanar (sp-, previously called s-cis) MVK; the difference spectrum clearly distinguishes absorption lines of these two conformers. Calculations using density functional theories (B3LYP with an aug-cc-pVTZ basis set) were performed to predict the geometry, energy, vibrational wavenumbers, and infrared intensities of ap- and sp-MVK. Experimental results on vibrational wavenumbers and relative intensities agree with theoretical calculations. To distinguish these conformers isolated in matrices, irradiation in situ is more effective than use of supersonic expansion during deposition.

Original languageEnglish
Pages (from-to)1190-1195
Number of pages6
JournalJournal of Physical Chemistry A
Volume106
Issue number7
DOIs
StatePublished - 21 Feb 2002

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