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Observation of “Outlaw” Dual Aromaticity in Unexpectedly Stable Open-Shell Metal Clusters Caused by Near-Degenerate Molecular Orbital Coupling 被引量:2
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作者 Jun Li Jing Wang +2 位作者 Jing Chen Yu-Xiang Bu Shi-Bo Cheng 《CCS Chemistry》 CAS 2021年第7期1913-1920,共8页
The Hückel’s rule,Baird’s rule,and electronic shell closure model are classical and well-established concepts in chemistry,which have long been employed in rationalizing the aromaticity/antiaromaticity of organ... The Hückel’s rule,Baird’s rule,and electronic shell closure model are classical and well-established concepts in chemistry,which have long been employed in rationalizing the aromaticity/antiaromaticity of organic species and stability of inorganic clusters.Thus,the observation of unique species featuring properties out of the fundamental frameworks of these rules is challenging but significant and helps in drawing a complete picture of fascinating concepts in chemistry. 展开更多
关键词 relative stability AROMATICITY inorganic metal clusters density functional theory calculations near-degenerate molecular orbital coupling electronic shell closure model
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THE RELATIVISTIC PSEUDOPOTENTIAL MCSCF CALCULATIONS FOR SOME LOW-LYING STATES OF TiCI_2
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作者 马忠新 戴树珊 《Chinese Science Bulletin》 SCIE EI CAS 1990年第14期1186-1188,共3页
The fragments such as TiCl<sub>2</sub> are encountered in the study of the reaction mechanism about organometallic complexes and clusters. It is of significanoce to study the metastables for the investigat... The fragments such as TiCl<sub>2</sub> are encountered in the study of the reaction mechanism about organometallic complexes and clusters. It is of significanoce to study the metastables for the investigation of the reaction mechanism and the synthesis of a new type of clusters and organometallic complexes. Hoffmann and his co-workers developed isolobal analogue theory and proved it by using EHMO and other qualitative methods. However, in 展开更多
关键词 ab INITIO MCSCF RELATIVISTIC PSEUDOPOTENTIAL near-degenerate.
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