Theoretical Studies on Aromaticity of Spiro Metallaaromatics of （CloH10M）^2-（M=Ni, Pd, Pt）

作     者：LIU Nannan WANG Jian 

作者机构：Chemistry Center College of Food Engineering Harbin University of Commerce Harbin 150076 R R. China Institute of Theoretical Chemistry Jilin University Changehun 130021 R R. China 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：2018年第34卷第3期

页      面：470-474页

核心收录：

学科分类：07[理学] 08[工学] 0703[理学-化学] 070301[理学-无机化学] 0803[工学-光学工程] 

基　　金：Supported by the National Natural Science Foundation of China（No.21703049）. 

主　　题：Metalloaromaticity Metallabenzene Spiro compound Inverse sandwich Through-space NMR shielding（TSNMRS） 

摘      要：Aiming to identify the spiro metallaaromatic systems with potential application value, （C10H10M）2 （M=Ni, Pd, Pt） derivatives were theoretically investigated. （C10H10M）^2 -Isol, which has two 6-membered rings（6MRs） connected by the M spiro atom, is a 14π-aromatic as a whole plane. （CloH10M）2 -Iso2 has one 6π-aromatic 5MR and one 10π-aromatic 7MR connected by the spiro atom. The free （C10H10M）^2- dianions could not exist due to their rather high frontier orbital energies, while the neutral （C10H10M）Li2 compounds are extremely stable against dissociation. Since （C10H10M）Liz coumponds axe not fully coordinated, they trend to form （C10H10M）Li4^2＋ dications, or even [（C10H10M）Li2]n polymers. Arguably, （C10H10M）^2- planes are not the only examples for spiro metallaaromaticity, their derivatives are also potential material building blocks.