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- W1989849087 abstract "Theoretical calculations at the HF/6-31+G* level suggest the secondary α-deuterium kinetic isotope effects for hydride ion S N 2 reactions are much larger than expected for the structure of the transition state. The secondary α-deuterium kinetic isotope effects for the S N 2 reactions between sodium borohydride (hydride ion) and para-methyl- and para-chlorobenzyl chlorides are much larger than expected as the theoretical calculations suggest. It appears the secondary α-deuterium isotope effects are larger than expected for the structure of the S N 2 transition state because the hydride ion is too small to affect the C α H(D) out-of-plane bending vibrations in the transition state.Key words: secondary α-deuterium kinetic isotope effects, S N 2, nucleophilic substitution, transition state, substituent effects." @default.
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- W1989849087 date "2000-08-01" @default.
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- W1989849087 title "An unusually large secondary α-deuterium kinetic isotope effect in hydride ion SN2 reactions" @default.
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- W1989849087 doi "https://doi.org/10.1139/v00-100" @default.
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