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• W2258481509 endingPage "11370" @default.
• W2258481509 startingPage "11361" @default.
• W2258481509 abstract "Breathing orbital valence bond (BOVB) computations (Hiberty, P. C.; Humbel, S.; Byrman, C. P.; van Lenthe, J. H. J. Chem. Phys. 1994, 101, 5969) are used to obtain nonidentity barriers for hydrogen transfer reactions between X and X‘ groups, X ≠ X‘ = CH3, SiH3, GeH3, SnH3, PbH3. Modeling of these barriers by means of VB state correlation diagrams (Shaik, S.; Shurki, A. Angew. Chem., Int. Ed. Engl. 1999, 38, 586) leads to a simple expression for the barrier (eq 29) as an interplay of an intrinsic term and the reaction driving force. The equation predicts barrier heights that are compatible with the BOVB computed barrier heights. Its comparison with the Marcus equation shows similarities and differences." @default.
• W2258481509 created "2016-06-24" @default.
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• W2258481509 date "2002-10-24" @default.
• W2258481509 modified "2023-10-18" @default.
• W2258481509 title "Valence Bond Modeling of Barriers in the Nonidentity Hydrogen Abstraction Reactions, X‘• + H−X → X‘−H + X• (X‘ ≠ X = CH₃, SiH₃, GeH₃, SnH₃, PbH₃)" @default.
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• W2258481509 doi "https://doi.org/10.1021/jp026438y" @default.
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