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Theoretical study of the effect of substituents on electrophilic addition to olefins: Ab initioMO approach with energy decomposition

✍ Scribed by Liu Ruo-Zhuang (R.Z.Liu); Yu Jian-Guo (J.G.Yu)

Book ID: 104580892
Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 178 KB
Volume: 23
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560230219

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✦ Synopsis

Abstract

The interaction energies of proton with ethylene and substituted ethylenes in a positive bridged ion have been calculated by ab initio MO method with STO‐3__G__ basis set, and the energies were further decomposed according to decomposition scheme proposed by Kitaura and Morokuma [Int. J. Quantum Chem. 10, 325 (1976)].

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