The ring-current model of the paratropic pentalene molecule

被引：19

作者：

Cuesta, IG

Ligabue, A

de Merás, AS

Lazzeretti, P

机构：

[1] Univ Modena & Reggio Emilia, Dipartimento Chim, I-41100 Modena, Italy

[2] Univ Valencia, Inst Ciencia Mol, Dept Quim Fis, E-46100 Burjassot, Valencia, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 401卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.11.058

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：

The ring-current model for the pentalene molecule has been constructed by ab initio techniques. The current density vector field has been used to obtain magnetic shielding density maps for the different protons. It is shown that the paramagnetic flow of the pi electrons causes an increase of the out-plane component of proton shielding tensors, that is overall shielding. Distant portions of the it flow also shield carbon nuclei. (C) 2004 Elsevier B.V. All rights reserved.

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页码：282 / 287

页数：6

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