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• W2148573162 abstract "Abstract The gas‐phase base‐induced bimolecular elimination (E2) reactions at saturated carbon with 13 bases, B − + CH 3 CH 2 Cl → BH + CH 2 CH 2 + Cl − (B = HO, CH 3 O, CH 3 CH 2 O, FCH 2 CH 2 O, ClCH 2 CH 2 O, Cl, Br, FO, ClO, BrO, HOO, HSO, and H 2 NO), were investigated with the high‐level G2(+) theory. It was found that all α‐bases with adjacent lone pair electrons examined exhibited downward deviations from the correlation line between the overall barriers and proton affinities for the normal bases without adjacent lone pair electrons, indicating the existence of the α‐effect in the gas phase E2 reactions. The sizes of the α‐effect for the E2 reaction, Δ H α (E2), span a smaller range if the α‐atoms are on the same column in the periodic table, in contrast to the corresponding S N 2 reactions, where the Δ H α (S N 2) values significantly decrease from an upper to a lower column. The origin of the α‐effects in E2 reactions can be interpreted by the favorable orbital interaction between the lone‐pair electrons and positively charged anti‐bonding orbital. It is worth noticing that the neighboring electron‐rich π lobe instead of lone pair electrons could also cause the α‐effect in E2 reaction. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009" @default.
• W2148573162 created "2016-06-24" @default.
• W2148573162 creator A5017871867 @default.
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• W2148573162 date "2008-07-08" @default.
• W2148573162 modified "2023-10-16" @default.
• W2148573162 title "Does α‐effect exist in E2 reactions? A G2(+) investigation" @default.
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• W2148573162 doi "https://doi.org/10.1002/jcc.21061" @default.
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