A quantum-chemical analysis of the mechanism of the reaction between 1,1,5-trihydroperfluoropentanol and ε-caprolactam

被引：0
|
作者：
Storozhakova, NA
Fedunov, RG
Rakhimov, AI
Efanova, EY
机构：
[1] Volgograd State Tech Univ, Volgograd 400066, Russia
[2] Russian Acad Nat Sci, Inst Chem Problems Ecol, Volgograd, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY | 2002年 / 76卷 / 12期
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D O I：
暂无
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A possible mechanism of the action of triethylamine as a catalyst of the reaction between 1,1,5-trihydroperfluoropentanol and epsilon-caprolactam was theoretically studied. The optimal configurations of all three isolated molecules and the electron density distributions in them were analyzed with the use of the MNDO semiempirical method. A possible reaction coordinate of the dissociation of the amide bond in epsilon-caprolactam and the addition of the alcohol molecule with the formation of the corresponding ester was constructed.
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页码：2026 / 2029
页数：4
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