Comparison of theoretical methods for assessing the heat of formation of C1 and C2 chlorofluorocarbons and hydrochlorofluorocarbons |
| |
Authors: | Jiaheng Zhang Zhiqiang Zhou |
| |
Institution: | Department of Applied Chemistry, China Agricultural University, Yuanmingyuan West Road 2#, Haidian District, Beijing 100194, China |
| |
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: | Chlorofluorocarbons Hydrochlorofluorocarbons G3 Heat of formation Atomization approach Bond additive correction Isodesmic reactions |
本文献已被 ScienceDirect 等数据库收录! |