Geometry, stability and aromaticity of β-diketiminate-coordinated alkaline-earth compounds

作     者：Yuanyuan Li Haohua Chen Lingbo Qu Ruopeng Bai Yu Lan 

作者机构：Department of Biological and Chemical EngineeringChongqing University of EducationChongqing 400067China Cooperative Innovation Center of Lipid Resources and Children’s Daily ChemicalsChongqing University of EducationChongqing 400067China School of Chemistry and Chemical EngineeringChongqing UniversityChongqing 401331China College of Chemistry and Molecular EngineeringZhengzhou UniversityZhengzhou 450006China 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2019年第30卷第12期

页      面：2249-2253页

核心收录：

学科分类：07[理学] 070304[理学-物理化学(含∶化学物理)] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China (Nos.21822303,21772020) the Basic and Frontier Research Project of Chongqing Science and Technology Commission (Nos.cstc2018jcyjAX0827) the Project of Science and Technology Collaborative Innovation Platform Construction of Chongqing University of Education (No.2017XJPT01) the Project of Scientific and Technological Research Program of Chongqing Municipal Education Commission (No.KJQN201801603) the Cultivation for National Science Foundation of Chongqing University of Education (No.18GZKP01) funded by Children’s Research Institute of National Center for Schooling Development Programme and Chongqing University of Education (No. CRIKT201909) the Fundamental Research Funds for the Central Universities (Chongqing University,No.2018CDPTCG0001/4) 

主　　题：β-Diketiminate-coordinated Alkaline-earth compounds Theoretical study Aromaticity Stability 

摘      要：Alkaline-earth(Ae) metals have attracted a wealth of interdependent research from synthetic chemists.In Ae-catalyzed organometallic reactions,β-diketiminate is a typical ligand used to stabilize Ae catalysts by forming six-membered rings comprising Ae metals.Herein,studies focusing on the configuration of β-diketiminate-coordinated Ae compounds observed that the C-C and C-N bonds are homogeneous and unchanged.Furthermore,energetic studies observed that the formation of the Ae-incorporated sixmembered rings results in enhanced stability of20 kcal/mol.The nucleus-independent chemical shifts,anisotropy of the induced current density,and molecular orbital analyses demonstrated the nonaromaticity of the β-diketiminate-coordinated Ae compounds.The improved stability of these compounds can be explained by the delocalization of the π electrons derived from the β-diketiminate moiety.