Spherical aromaticity in C-, Si-, and Ge-containing compounds

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• 作者：Nicolas Zapp^a ; ^{s9nizapp@stud.uni-saarland.de} ; Kevin Rohe^a ; ^{s9kerohe@stud.uni-saarland.de} ; Ruijie Ye^a ; ^{s9ruyeee@stud.uni-saarland.de} ; David Scheschkewitz^a ; ^{scheschkewitz@mx.uni-saarland.de} ; Michael Springborg^a ; ^b ; ^{m.springborg@mx.uni-saarland.de}
• 关键词：Aromaticity ; Dismutative structures ; Group-14 compounds
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1102
• 期：Complete
• 页码：5-14
• 全文大小：610 K
• 卷排序：1102

文摘

Dismutative structures based on carbon, silicon, or germanium are studied with the special emphasis on identifying signals on aromaticity. It is found that the stability, HOMO–LUMO energy gap, or bond lengths are not useful indicators, whereas NICS and NICSzz as a function of a coordinate perpendicular to the plane in which aromaticity could occur, is useful. Then, several of the considered molecules show clear signals of aromaticity, although not in the classical sense of ππ aromaticity of Hückel, but rather in the form of a more spherical σσ aromaticity.