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Quantum chemical study on the mechanism of the consecutive addition of HCN to aminoacetonitrile
Author(s) -
Hong SanGuo,
Liu RuoZhuang
Publication year - 1993
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19930110101
Subject(s) - chemistry , mindo , quantum chemical , mechanism (biology) , computational chemistry , exothermic reaction , combinatorial chemistry , organic chemistry , molecule , quantum mechanics , physics
MINDO/3 method has been used to study the mechanism of the consecutive addition of HCN to aminoacetonitrile. The results obtained for the first three steps show that the reaction is exothermic, and step I is the rate determining step.