The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction

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چکیده

Abstract This communication gives an overview of the relationships between four reactions that although related were not always perceived as such: S N 2, Walden, Finkelstein, and Menshutkin. Binary interactions (S 2 & Menshutkin, Walden Menshutkin Finkelstein) reported. Carbon, silicon, nitrogen, phosphorus central atoms fluorides, chlorides, bromides, iodides lateral considered. Theoretical calculations provide Gibbs free energies analyzed with linear models to obtain halide contributions. The M06-2x DFT computational method 6-311++G(d,p) basis set have been used for all except iodine where effective core potential def2-TZVP was used. Concerning atom pairs, carbon/silicon vs. nitrogen/phosphorus, we reported here first time effect valence expansion known Si but P. halogen atoms, some empirical including interaction F I entering leaving groups explain energies.

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ژورنال

عنوان ژورنال: Structural Chemistry

سال: 2021

ISSN: ['1572-9001', '1040-0400']

DOI: https://doi.org/10.1007/s11224-021-01805-y