Effect of substitution on the curvature and bowl-to-bowl inversion barrier of bucky-bowls.: Study of mono-substituted corannulenes (C19XH10, X = B-, N+, P+ and Si)

被引：28

作者：

Sastry, GN ^{[1
]}

Rao, HSP

Bednarek, P

Priyakumar, UD

机构：

[1] Pondicherry Univ, Dept Chem, Pondicherry 605014, India

[2] Univ Fribourg, Inst Phys Chem, CH-1700 Fribourg, Switzerland

来源：

CHEMICAL COMMUNICATIONS | 2000年 / 10期

关键词：

D O I：

10.1039/b000893l

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio MO and DFT calculations predict that replacement of a single carbon by an isoelectronic species on the corannulene skeleton can effectively arrest the bowl shape or flatten it and the bowl rigidity, curvature and relative stabilties of the positional isomers are solely controlled by the size of the substituent and site of substitution.

引用

页码：843 / 844

页数：2

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