关于Re3(μ-Cl)3Cl6芳香性的新见解。σ-和π-反磁性的证据。

New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity.

作者信息

Vásquez-Espinal Alejandro, Pino-Rios Ricardo, Alvarez-Thon Luis, Rabanal-León Walter A, Torres-Vega Juan J, Arratia-Perez Ramiro, Tiznado William

机构信息

Departamento de Ciencias Fı́sicas, Facultad de Ciencias Exactas, Universidad Andres Bello , República 220, Santiago, Chile.

Facultad de Ciencias Fı́sicas, Universidad Nacional Mayor de San Marcos , P.O. Box: 14-0149, Lima, Perú

出版信息

J Phys Chem Lett. 2015 Nov 5;6(21):4326-30. doi: 10.1021/acs.jpclett.5b01816. Epub 2015 Oct 19.

DOI:10.1021/acs.jpclett.5b01816

PMID:26722969

Abstract

We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(μ-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (B(ind)) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.

摘要

我们从理论上评估了Re3(μ-Cl)3Cl6簇在磁扰动下的行为，结果清楚地表明，Re3(μ-Cl)3平面内的磁响应本质上具有高度的抗磁性。对磁诱导电流密度（MICD）和感应磁场（B(ind)）的分析使我们能够根据磁标准将该簇归类为双σ-芳香性和π-芳香性。这些发现与经典的Re-Re双键表示相矛盾，支持了一种涉及离域键的化学键合模式。