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A quantum chemical study on the mechanism of the consecutive addition of HCN to propionitrile

A quantum chemical study on the mechanism of the consecutive addition of HCN to propionitrile
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摘要 MINDO/3 MO method has been used to study the mechanism of the consecutive addition of HCN to propionitrile. The results obtained for the first five steps show that the reaction is exothermic, and step 1 is the rate determining step. MINDO/3 MO method has been used to study the mechanism of the consecutive addition of HCN to propionitrile. The results obtained for the first five steps show that the reaction is exothermic, and step 1 is the rate determining step.
出处 《Chinese Journal of Chemistry》 SCIE CAS CSCD 1994年第6期490-494,共5页 中国化学(英文版)
基金 Project supported by the National Natural Science Foundation of Jiangxi Province.
关键词 MINDO/3 method transition state the intrinsic reaction coordinate(IRC). MINDO/3 method, transition state, the intrinsic reaction coordinate(IRC).
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