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

Jiaheng Zhang; Wenfeng Zhou; Yubo Li; Haixiang Gao; Zhiqiang Zhou

doi:10.1016/j.jfluchem.2010.01.010

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

Jiaheng Zhang
, Wenfeng Zhou
, Yubo Li
, Haixiang Gao^*
, Zhiqiang Zhou

^*Corresponding author for this work

China Agricultural University

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

12 Scopus citations

Abstract

The heat of formation of a number of key C₁ and C₂ 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.

Original language	English
Pages (from-to)	606-611
Number of pages	6
Journal	Journal of Fluorine Chemistry
Volume	131
Issue number	5
DOIs	https://doi.org/10.1016/j.jfluchem.2010.01.010
State	Published - May 2010
Externally published	Yes

Keywords

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

Access to Document

10.1016/j.jfluchem.2010.01.010

Cite this

@article{f58c7c069f7842f48035a3ac4e347a22,

title = "Comparison of theoretical methods for assessing the heat of formation of C1 and C2 chlorofluorocarbons and hydrochlorofluorocarbons",

abstract = "The heat of formation of a number of key C1 and C2 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.",

keywords = "Atomization approach, Bond additive correction, Chlorofluorocarbons, G3, Heat of formation, Hydrochlorofluorocarbons, Isodesmic reactions",

author = "Jiaheng Zhang and Wenfeng Zhou and Yubo Li and Haixiang Gao and Zhiqiang Zhou",

year = "2010",

month = may,

doi = "10.1016/j.jfluchem.2010.01.010",

language = "英语",

volume = "131",

pages = "606--611",

journal = "Journal of Fluorine Chemistry",

issn = "0022-1139",

publisher = "Elsevier B.V.",

number = "5",

}

TY - JOUR

T1 - Comparison of theoretical methods for assessing the heat of formation of C1 and C2 chlorofluorocarbons and hydrochlorofluorocarbons

AU - Zhang, Jiaheng

AU - Zhou, Wenfeng

AU - Li, Yubo

AU - Gao, Haixiang

AU - Zhou, Zhiqiang

PY - 2010/5

Y1 - 2010/5

N2 - The heat of formation of a number of key C1 and C2 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.

AB - The heat of formation of a number of key C1 and C2 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.

KW - Atomization approach

KW - Bond additive correction

KW - Chlorofluorocarbons

KW - G3

KW - Heat of formation

KW - Hydrochlorofluorocarbons

KW - Isodesmic reactions

UR - https://www.scopus.com/pages/publications/77950594545

U2 - 10.1016/j.jfluchem.2010.01.010

DO - 10.1016/j.jfluchem.2010.01.010

M3 - 文章

AN - SCOPUS:77950594545

SN - 0022-1139

VL - 131

SP - 606

EP - 611

JO - Journal of Fluorine Chemistry

JF - Journal of Fluorine Chemistry

IS - 5

ER -

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

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this