Thermochemistry of possible degradation pathways for compounds CF3 CHXY(X, Y = H, F, Cl) using AM1 and MNDO semiempirical methods

J. S. Francisco, W. A. Ghoul, I. H. Williams

Research output: Contribution to journalArticle

Abstract

Heats of reaction for individual steps in various pathways for the oxidative degradation of two-carbon-containing CFC alternatives with the general formula CF3CHXY (X and Y = H, F, Cl) are evaluated from heats of formation calculated using the AM1 and MNDO semiempirical MO methods. The implications for possible mechanism for degradation of these hydrochlorofluorocarbons or hydrofluorocarbons in the troposphere or in the stratosphere are discussed.

Original languageEnglish
Pages (from-to)35-39
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume279
Issue numberC
DOIs
Publication statusPublished - 25 Feb 1993

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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