设计环电流模式：[10,5]-并四苯，一种具有反向边缘电流和轮毂电流的轮烯。

Designing ring-current patterns: [10,5]-coronene, a circulene with inverted rim and hub currents.

作者信息

Monaco Guglielmo, Viglione Rosario G, Zanasi Riccardo, Fowler Patrick W

机构信息

Dipartimento di Chimica, Università di Salerno, via A. Allende, 84081 Baronissi (SA), Italy.

出版信息

J Phys Chem A. 2006 Jun 15;110(23):7447-52. doi: 10.1021/jp0600559.

DOI:10.1021/jp0600559

PMID:16759134

Abstract

In an axial magnetic field, coronene, corannulene and kekulene support disjoint paratropic-hub and diatropic-rim ring currents. Bond-order and orbital arguments suggest [10,5]-coronene, C30H10, comprising 10 fused pentagons around a central decagon, as a system that should support an inverted diatropic-hub/paratropic-rim pattern of induced currents. The proposal is verified by ipsocentric ab initio mapping of currents, reproduced with the economical pseudo-pi method, thus validating a powerful toolkit for design of (induced) molecular magnets.

摘要

在轴向磁场中，蔻、碗烯和凯库勒烯支持不相连的顺磁中心和抗磁边缘环电流。键级和轨道论证表明，[10,5] - 蔻（C30H10），由围绕中心十边形的10个稠合五边形组成，是一个应支持感应电流的反向抗磁中心/顺磁边缘模式的体系。该提议通过电流的等中心从头算映射得到验证，并用经济的伪π方法重现，从而验证了一种用于设计（感应）分子磁体的强大工具包。