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- W801567135 abstract "Solvent effects on gas phase reactions of methoxide ion with substituted ethylenes, = CHR where R = CN, CHO and , are investigated theoretically using the AM1 method. Results show that the methoxide approaches in-plane in all reactions, but subsequently rotate out-of-plane to form tetrahedral complexes in additon reactions. All reactions of a bare methoxide are found to be exothermic, the exothermicity being the greatest in the -addition, in which the excess energy is forced to be contained within the -adduct rendering extreme instability. However a part of the excess energy can be removed by a solvate molecule giving a stable complex prior to the product formation. The hydride transfer processes were found to be unfavorable due to the high activation barriers. The abstraction process from acrylonitrile becomes endothermic as a result of monosolvation of the methoxide, in agreement with experimental results." @default.
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- W801567135 date "1987-01-01" @default.
- W801567135 modified "2023-09-26" @default.
- W801567135 title "Theoretical Studies of Solvent Effects on Gas Phase Reactions of Methoxide Ion with Substituted Ethylenes$^dag$" @default.
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