Theoretical investigation of chlorofluorocarbon degradation processes: Structures and energetics of XC(O)Ox intermediates (X = F, Cl)

Joseph S. Francisco, Avery N. Goldstein, Zhuangjie Li, Yao Zhao, Ian H. Williams

Research output: Contribution to journalArticle

Abstract

Photodissociation of stratospheric chlorofluoromethanes leads to carbonyl dihalide CX2O, whose further degradation is also initiated by a photodissociation step. The energetics of possible oxidation pathways involving XCO, XC(O)O, and XC(O)O2 radicals have been investigated by calculations at the UMP2/6-31G* and PMP2/6-31G* levels of ab initio molecular orbital theory. In the absence of experimental thermochemical data, calculated heats of reaction are used in discussions of the possible involvement of these intermediates in reactions of atmospheric significance.

Original languageEnglish
Pages (from-to)4791-4795
Number of pages5
JournalJournal of Physical Chemistry
Volume94
Issue number12
DOIs
Publication statusPublished - 1 Jun 1990

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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