Theoretical characterization of formylperoxy and (haloformyl)peroxy radicals

J. S. Francisco; I. H. Williams

doi:10.1021/j100330a007

Theoretical characterization of formylperoxy and (haloformyl)peroxy radicals

J. S. Francisco, I. H. Williams

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	5347-5352
Number of pages	6
Journal	Journal of Physical Chemistry
Volume	92
Issue number	19
DOIs	https://doi.org/10.1021/j100330a007
Publication status	Published - 1 Sept 1988

ASJC Scopus subject areas

General Engineering
Physical and Theoretical Chemistry

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10.1021/j100330a007

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title = "Theoretical characterization of formylperoxy and (haloformyl)peroxy radicals",

abstract = "Optimized geometries, vibrational frequencies, and infrared intensities, together with isotopic frequency shifts, have been calculated for syn and anti conformers of the ground ({\~X}2A″) and first excited ({\~A}2A′) 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.",

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year = "1988",

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N2 - 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.

AB - 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.

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Theoretical characterization of formylperoxy and (haloformyl)peroxy radicals

Abstract

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