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

Geometry, stability and aromaticity of β-diketiminate-coordinated alkaline-earth compounds
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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. 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.
出处 《Chinese Chemical Letters》 SCIE CAS CSCD 2019年第12期2249-2253,共5页 中国化学快报(英文版)
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)
关键词 β-Diketiminate-coordinated Alkaline-earth compounds Theoretical study AROMATICITY STABILITY β-Diketiminate-coordinated Alkaline-earth compounds Theoretical study Aromaticity Stability
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