AB-INITIO INVESTIGATION OF THE HEATS OF FORMATION OF SEVERAL TRIFLUOROMETHYL COMPOUNDS

被引：71

作者：

SCHNEIDER, WF

WALLINGTON, TJ

机构：

[1] Ford Research Laboratory, Ford Motor Company, Dearborn, MI 48121-2053, P.O. Box 2053

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 49期

关键词：

D O I：

10.1021/j100151a025

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio calculations have been used to determine the heats of formation of CF3, CF3H, CF3O, CF3OH, CF3O2, and CF3O2H. These species are potential intermediates in the atmospheric degradation of hydrofluorocarbons such as HFC-134a. The computational results differ by as much as 15 kcal/mol from previous estimates and permit a reassessment of the energetics of several reactions implicated in the decomposition of HFCs. The heats of formation are also used to evaluate the effects of the CF3 group on adjacent bond energies.

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页码：12783 / 12788

页数：6

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