New Insights into Re3(渭-Cl)3Cl6 Aromaticity. Evidence of 蟽- and 蟺-Diatropicity
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- 作者：Alejandro V谩squez-Espinal ; Ricardo Pino-Rios ; Luis Alvarez-Thon ; Walter A. Rabanal-Le贸n ; Juan J. Torres-Vega ; Ramiro Arratia-Perez ; William Tiznado
- 刊名：The Journal of Physical Chemistry Letters
- 出版年：2015
- 出版时间：November 5, 2015
- 年：2015
- 卷：6
- 期：21
- 页码：4326-4330
- 全文大小：339K
- ISSN：1948-7185
文摘
We have theoretically evaluated the behavior of the Re3(渭-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(渭-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (Bind) allows us to classify this cluster as doubly 蟽- and also 蟺-aromatic on the magnetic criterion. These findings contradict the classical Re鈥揜e double bond representation and favor a chemical bonding pattern that involves delocalized bonds.