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

doi:10.1016/0166-1280(93)90049-H

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

Department of Chemistry

Wayne State University

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

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 language	English
Pages (from-to)	35-39
Number of pages	5
Journal	Journal of Molecular Structure: THEOCHEM
Volume	279
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(93)90049-H
Publication status	Published - 25 Feb 1993

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/0166-1280(93)90049-H

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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.",

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N2 - 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.

AB - 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.

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

Abstract

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