Quantum-chemical study of nucleophilic substitution in protonated trisindolylmethane*

被引：0
|
作者：
E. E. Bykov
N. D. Chuvylkin
S. N. Lavrenov
M. N. Preobrazhenskaya
机构：
[1] Russian Academy of Medical Sciences,A. F. Gause Institute of New Antibiotics
[2] Russian Academy of Sciences,D. Zelinsky Institute of Organic Chemistry
来源：
Chemistry of Heterocyclic Compounds | 2011年 / 46卷
关键词：
trisindolylmethane; quantum-chemical calculations; methods AM1; B3LYP/6-31G(d); nucleophilic substitution;
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学科分类号：
摘要：
The total energies of reactants, products, and transition states of nucleophilic substitution reactions in protonated tris(indol-3-yl)methane have been assessed with the semiempirical AM1 method and the theory of functional density B3LYP/6-31(d) method. The results of calculations indicated that the reactions proceed by an SN1-like mechanism, since the activation barrier for it is significantly lower than in the case of the SN2-like mechanism.
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页码：1233 / 1238
页数：5
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