Nonclassical carbocations as C-H hydrogen bond donors

被引：40

作者：

Bojin, MD ^{[1
]}

Tantillo, DJ ^{[1
]}

机构：

[1] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 14期

关键词：

D O I：

10.1021/jp056965s

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：

Computed [B3LYP/6-31+G(d,p) and MP2/6-31+G(d,p)] structures and binding energies for complexes of nonclassical cations (carbonium ions) with ammonia, in the gas phase and several solvents, are described. Overall, nonclassical cations are found to be competent C-H hydrogen bond donors. The potential relevance of the C-(HN)-N-... interactions holding the carbocation(.)amine complexes together for enzyme-catalyzed terpenoid synthesis is discussed.

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页码：4810 / 4816

页数：7

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