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- W1999462699 abstract "Reliable theoretical calculations predict a free energy barrier for nitrile formation from the reaction between the cyanide ion and ethyl chloride in DMSO solvent of 24.1 kcal/mol, close to the experimental value of 22.6 kcal/mol. We have also predicted that the isonitrile formation is less favorable by 4.7 kcal/mol, while the elimination mechanism is less favorable by more than 10 kcal/mol. These results indicate that isonitrile formation and bimolecular elimination are not significant side reactions for primary alkyl chloride reactions." @default.
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- W1999462699 date "2005-03-30" @default.
- W1999462699 modified "2023-09-27" @default.
- W1999462699 title "Ab Initio Study of the S<sub>N</sub>2 and E2 Mechanisms in the Reaction between the Cyanide Ion and Ethyl Chloride in Dimethyl Sulfoxide Solution" @default.
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- W1999462699 doi "https://doi.org/10.1021/ol0504547" @default.
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