Cp_2TiAlH_4和Cp_2TiBH_4电子结构的CNDO研究  

THEORETICAL STUDY ON Cp_2TiAlH_4 AND Cp_2TiBH_4 ELECTRONIC STRUCTURES BY CNDO METHOD

作　　者：蔡国强[1] 吴念慈[1] 董南[1] 

机构地区：[1]杭州大学化学系

出　　处：《无机化学学报》1989年第1期110-114,共5页Chinese Journal of Inorganic Chemistry

摘　　要：本文用CNDO/2方法探讨了Cp_2TiBH_4(Ⅰ)和Cp_2TiAlH_4(Ⅱ)中氢桥(M=B、Al)的电子结构和化学键。结果表明Ⅰ和Ⅱ在HOMO组成上差异较大。HOMO(Ⅱ)中H_b^a成分较多;而HOMO(Ⅰ)则不含H_b成份,这可能是Ⅱ活泼和Ⅰ稳定的主要原因。We have studied the electronic structures of hydrogen bridge skeleton (M = Al,B) in tetrahydroborato bis(cyclopentadicnyl) titanium Cp TiBH (Ⅱ) and titanium bis(cyclopentadienyl)aluminohydride Cp2TiAlH4(Ⅱ) by CNDO/2 method. The result indicated that there is large differencc between HOMO(Ⅰ) and HOMO(Ⅱ). Hb has comparatively large contribution to HOMO(Ⅱ), but nothing to HOMO(Ⅰ). It may be the reason that (Ⅰ) is stable and ( Ⅱ) is active.

关 键 词：四氢硼 四氢铝 二环戊二烯钛 CNDO 

分 类 号：O627.43[理学—有机化学]