Theoretical Studies of the Oxy Anionic Substituent Effect
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چکیده
Employing ab initio generalized valence bond and configuration interaction theoretical methods, we calculated C-H bond energies for H3COH, H3CONa, H3COK, and H3COleading to bond energies (at 0 K) of 90.7 (the experimental value is 9 1.8 f 1.2), 80.6, 79.0, and 74.2 kcal/mol, respectively. This dramatic decrease in the adjacent bond strength due to an oxy substituent helps explain the oxy anionic substituent effect in which very marked rate enhancements have been obtained.
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تاریخ انتشار 2001