Quantum-Chemical Study on the Reaction of Phenyl Isocyanate with Linear Methanol Associates. Addition at the C=N Bond

被引：25

作者：

Samuilov, A. Ya. ^{[1
]}

Zenitova, L. A. ^{[1
]}

Samuilov, Ya. D. ^{[1
]}

Konovalov, A. I. ^{[2
]}

机构：

[1] Kazan State Technol Univ, Kazan 420015, Tatarstan, Russia

[2] Russian Acad Sci, AE Arbuzov Organ & Phys Chem Inst, Kazan Res Ctr, Kazan 420088, Tatarstan, Russia

来源：

RUSSIAN JOURNAL OF ORGANIC CHEMISTRY | 2008年 / 44卷 / 09期

关键词：

D O I：

10.1134/S107042800809011X

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Quantum-chemical calculations at the B3LYP/6-311++G(df,p) level of theory showed that reactions of phenyl isocyanate with methanol associates involve formation of pre-and post-reaction complexes. The reactions proceed through late asymmetric cyclic transition states. The height of the energy barrier decreases as the degree of association of the alcohol increases. The relative change in the Gibbs energy in the reaction of phenyl isocyanate with methanol also becomes smaller as the degree of alcohol association increases.

引用

页码：1316 / 1322

页数：7

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