期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 19, 期 14, 页码 9669-9675出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp00092h
关键词
-
资金
- Consejo Nacional de Ciencia y Tecnologia (CONACYT)
- Eusko Jaurlaritza (Basque Government) [IT588-13]
- Spanish Office of Scientific Research [CTQ2012-38496-C05-01, CTQ2014-52525-P, CTQ2015-67660-P]
- European funding (ERDF)
- European funding (ESF)
An extensive theoretical investigation of the electronic structure of a tested fair model dicupra[10] annulene compound, based on the analysis of atom-pair delocalization indices, Bader's molecular graph, the inspection of the canonical molecular orbitals, the z components of their Nuclear Independent Chemical Shifts, NICS(0)(zz), and the normalized Giambiagi multicenter delocalization indices, concludes that the perimeter aromaticity of the dicupra[10] annulene ring is consistent with both 10 and 14 p-electron Huckel aromatic 10-membered rings. In either case, the 10-membered ring encloses two 6 p-electron aromatic inner rings, hinged at the Cu-Cu bond. This work demonstrates that the aromaticity of dicupra[10] annulenes closely resembles that of naphthalene. Hence, they are best regarded as metalla-polyacenes, which could make the building blocks of extended structures such as metalated nanotubes.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据