Is peri hydrogen repulsion responsible for flattening buckybowls?: The effect of ring annelation to the rim of corannulene

被引：16

作者：

Dinadayalane, TC ^{[1
]}

Deepa, S ^{[1
]}

Sastry, GN ^{[1
]}

机构：

[1] Indian Inst Chem Technol, Mol Modelling Grp, Hyderabad 500007, Andhra Pradesh, India

来源：

TETRAHEDRON LETTERS | 2003年 / 44卷 / 24期

关键词：

structure-energy relations; buckybowls; peri interactions; DFT calculations; ring annelation;

D O I：

10.1016/S0040-4039(03)01011-6

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

B3LYP/6-31G* calculations indicate that annelation of three-, four-, or five-membered rings to the rim of corannulene results in lowering the bowl-to-bowl inversion barrier and flattens the bowl structure. The role of the peri hydrogen repulsion as a causative factor for such a behavior is disputed, the structure-energy relationships in this class of compounds were shown to fit with a mixed quartic-quadratic potential. (C) 2003 Elsevier Science Ltd. All rights reserved.

引用

页码：4527 / 4529

页数：3

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