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

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journal contribution
posted on 2010-05-11, 00:00 authored by Igor Ying Zhang, Jianming Wu, Yi Luo, Xin Xu
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.

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