Structure-energy relationships in curved polycyclic aromatic hydrocarbons: Study of benzocorannulenes

被引：25

作者：

Dinadayalane, TC ^{[1
]}

Sastry, GN ^{[1
]}

机构：

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

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2002年 / 67卷 / 13期

关键词：

D O I：

10.1021/jo0255072

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 sequential annelation of benzene rings to the rim of corannulene gradually flattens the skeleton. Pentabenzocorannulene is predicted to exhibit nearly barrierless flipping motion at room temperature. A mixed quartic-quadratic potential successfully explains the inversion barrier and curvature (given by the pi-orbital axis vector angle) relationship.

引用

页码：4605 / 4607

页数：3

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