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

查看全文 作　　者：Yuanyuan [1,2,4]Li;Haohua [3]Chen;Lingbo [4]Qu;Ruopeng [3]Bai;Yu [3,4]Lan 机构地区：[1]Department of Biological and Chemical Engineering,Chongqing University of Education,Chongqing 400067,China;[2]Cooperative Innovation Center of Lipid Resources and Children’s Daily Chemicals,Chongqing University of Education,Chongqing 400067,China;[3]School of Chemistry and Chemical Engineering,Chongqing University,Chongqing 401331,China;[4]College of Chemistry and Molecular Engineering,Zhengzhou University,Zhengzhou 450006,China 出　　处：《Chinese Chemical Letters》索引2019年第30卷第12期,共5页 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) 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 of>20 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. 关 键 词：β-Diketiminate-coordinated Alkaline-earth compounds Theoretical study AROMATICITY STABILITY