Visualisation of counter-rotating ring currents in kekulene

被引：58

作者：

Steiner, E

Fowler, PW

Jenneskens, LW

Acocella, A

机构：

[1] Univ Exeter, Sch Chem, Exeter EX4 4QD, Devon, England

[2] Univ Utrecht, Dept Phys Organ Chem, Debye Inst, NL-3584 CH Utrecht, Netherlands

来源：

CHEMICAL COMMUNICATIONS | 2001年 / 07期

关键词：

D O I：

10.1039/b009763m

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Current-density maps for kekulene 1 computed using an ab initio all-electron distributed-origin method show global diamagnetic and paramagnetic circulations around outer and inner perimeters ('rim' and 'hub'), subsuming six local benzenoid diamagnetic pi circulations, in qualitative agree ment with the Huckel-London pi model, but in contradiction of an [18]-in-[30] concentric-annulene description of 1.

引用

页码：659 / 660

页数：2

共 24 条

[1] NON-SUPERAROMATIC REFERENCE DEFINED BY GRAPH-THEORY FOR A SUPER-RING MOLECULE [J].