铍的夹心和半夹心化合物中铍原子的共价  

Covalences of Be in CpBeX (X≡H, Cl, Br, CH_3, C≡CH, … ) and Cp_2Be

作　　者：义祥辉[1] 黎乐民[1] 徐光宪[1] 

机构地区：[1]北京大学化学系,北京100871

出　　处：《化学学报》1995年第11期1060-1064,共5页Acta Chimica Sinica

基　　金：国家自然科学基金资助的课题.

摘　　要：用DV-XαSCC方法和自然键轨道法研究了CpBeH和Cp_2Be的电子结构和成键情况,进而根据作者之一提出的共价定义研究了CpBeX(X=H,Cl,Br,CH_3,C≡CH,……)和Cp_2Be等化合物中铍原子的共价.结果表明,在这些化合物中,铍原子的共价均为6.In this paper, the electronic structures of CpBeH and Cp2Be were studied with the methods of DV-Xα SCC and natural bond orbitals (NBOs), and then the covalences of Be in CpBeX (X = H, Cl, Br, CH3, C ≡CH,…) and Cp2Be were discussed on the basis of the new definition of covalence proposed by one of the authors. Through the analysis of the occupancies and components of NBOs, it is found that the cyclopentadienyl ring in CpBeX and one of the rings in Cp2Be are π-bonded, and the other ring (the slipped ring) in Cp2Be is bonded by the Be(1)-C(7) σbond which has slightly delocalized to C(8), C(9), C(10), C(11). Thus the covalences of Be in all these compounds are 6.

关 键 词：共价 自然键轨道法 铍 夹心化合物 环戊二烯 

分 类 号：O614.21[理学—无机化学]