4.3 Article

Comparison of theoretical methods for assessing the heat of formation of C1 and C2 chlorofluorocarbons and hydrochlorofluorocarbons

期刊

JOURNAL OF FLUORINE CHEMISTRY
卷 131, 期 5, 页码 606-611

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ELSEVIER SCIENCE SA
DOI: 10.1016/j.jfluchem.2010.01.010

关键词

Chlorofluorocarbons; Hydrochlorofluorocarbons; G3; Heat of formation; Atomization approach; Bond additive correction; lsodesmic reactions

资金

  1. Scientific Research Foundation for the returned overseas Chinese scholars, State Education Ministry

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The heat of formation of a number of key C-1 and C-2 chlorofluorocarbons and hydrochlorofluorocarbons have been calculated by G3, G3MP2, G3MP2B3 and G3B3 methods. Based on the results of the atomization approach, it was found that the errors are approximately dependent upon the number of C-F or C-Cl bonds. Moreover, the bond additive correction (BAC) procedure and isodesmic reactions approach improved the accuracy and decreased these system errors significantly. The extended comparison between the BAC procedure and isodesmic reaction approaches had been made: the latter yielded the best results and showed broader applicability. (C) 2010 Elsevier B.V. All rights reserved.

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