期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 6, 期 5, 页码 1462-1469出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct100010d
关键词
-
资金
- NSFC [10774126, 20973138, 20923004]
- Ministry of Science and Technology [2007CB815206]
Trends for R X bond dissociation energies have been examined with density functional methods of B3LYP, BMK, M06-2X, MC3MPW, B2PLYP, MCG3-MPW, and XYG3, as well as 03, MCG3/3, G3X, and 04 theories as functions of alkylation (i.e., IT = Me, Et, i-Pr, (-Bu) and X' substitution (i.e., X' = H, Me, Cl, OH). The results highlight the physical origin of success or failure of each method and demonstrate the good agreement with experimental results for G4, MCG3-MPW, and XYG3. The last holds great promise as a reliable method that is applicable to larger systems.
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