Theoretical characterization of formylperoxy and (haloformyl)peroxy radicals

J. S. Francisco, I. H. Williams

Research output: Contribution to journalArticle

Abstract

Optimized geometries, vibrational frequencies, and infrared intensities, together with isotopic frequency shifts, have been calculated for syn and anti conformers of the ground (X̃2A″) and first excited (Ã2A′) electronic states of formylperoxy, (fluoroformyl)peroxy, and (chloroformyl)peroxy radicals. The results are discussed in regard to Lee's observed matrix FTIR spectra of formylperoxy, and data are presented with a view to aiding the spectral assignment of the as yet uncharacterized (haloformyl)peroxy radicals.

Original languageEnglish
Pages (from-to)5347-5352
Number of pages6
JournalJournal of Physical Chemistry
Volume92
Issue number19
DOIs
Publication statusPublished - 1 Sep 1988

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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