Double Aromaticity in "Boron Toroids"

被引：38

作者：

Bean, David E. ^{[1
]}

Fowler, Patrick W. ^{[1
]}

机构：

[1] Univ Sheffield, Dept Chem, Sheffield S3 7HF, S Yorkshire, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 35期

关键词：

TRANSITION-METAL CLUSTERS; RING CURRENTS; CURRENT DENSITIES; CARBON; PLANAR; MODEL; B-20;

D O I：

10.1021/jp905926j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ring current maps for the toroidal boron clusters B-2n (n = 6-14) are computed within the ipsocentric approach. They reveal double aromaticity for the clusters with even it but mixed aromaticity for those with odd n, consistent with angular momentum selection rules extended to the separate radial and tangential manifolds of molecular orbitals.

引用

页码：15569 / 15575

页数：7

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