Trends in R−X Bond Dissociation Energies (R• = Me, Et, i-Pr, t-Bu, X• = H, Me, Cl, OH)

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• 作者：Igor Ying Zhang ; Jianming Wu ; Yi Luo ; Xin Xu
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2010
• 出版时间：May 11, 2010
• 年：2010
• 卷：6
• 期：5
• 页码：1462-1469
• 全文大小：200K
• 年卷期：v.6,no.5(May 11, 2010)
• ISSN：1549-9626

文摘

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 G3, MCG3/3, G3X, and G4 theories as functions of alkylation (i.e., R^• = Me, Et, i-Pr, t-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.