Twist localisation in single, double and triple twisted Mobius cyclacenes

被引：26

作者：

Martín-Santamaría, S ^{[1
]}

Rzepa, HS ^{[1
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 2000年 / 12期

关键词：

D O I：

10.1039/b005560n

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The AM1 and ab initio calculated geometries of Mobius strips formed by imparting one, two or three twists to cyclacenes of various lengths reveal a localisation of the twist over 2-4 benzo rings. Various properties of these systems are reported, including the geometries, the form of the highest occupied molecular orbitals, the electrostatic potential, and the charge distributions in neutral, 6+ and 6- forms of these molecules. Factors influencing the localising tendency are discussed.

引用

页码：2378 / 2381

页数：4

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