title: Trends in R-X Bond Dissociation Energies (R(•) = Me, Et, i-Pr, t-Bu, X(•) = H, Me, Cl, OH).
abstract: 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.
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces, College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China, and Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, KTH, Sweden.
authors.forename: Igor Ying
authors.initials: IY
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces, College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China, and Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, KTH, Sweden.
authors.forename: Jianming
authors.initials: J
authors.lastname: Wu
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces, College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China, and Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, KTH, Sweden.
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces, College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China, and Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, KTH, Sweden.
authors.forename: Xin
authors.initials: X
authors.lastname: Xu