| Cp2TiAlH4和Cp2TiBH4电子结构的CNDO研究 |
| THEORETICAL STUDY ON Cp2TiAlH4 AND Cp2TiBH4 ELECTRONIC STRUCTURES BY CNDO METHOD |
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摘要: 本文用CNDO/2方法探讨了Cp2TiBH4(Ⅰ)和Cp2TiAlH4(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Hba成分较多;而HOMO(Ⅰ)则不含Hb成份,这可能是Ⅱ活泼和Ⅰ稳定的主要原因。 |
| 关键词: 四氢硼二环戊二烯钛 四氢铝二环戊二烯钛 CNDO/2 化学键 |
| 基金项目: |
| Abstract: We have studied the electronic structures of hydrogen bridge skeleton (M=Al,B) in tetrahydroborato bis(cyclopentadicnyl) titanium Cp2TiBH4 (Ⅰ) 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. |
| Keywords: tetrahydroboratobis(cyclopcntadicnyl) titanium titanium bis(cyclopentadicnyl) aluminohydridc CNDO/2 bonding |
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| 蔡国强,吴念慈,董南.Cp2TiAlH4和Cp2TiBH4电子结构的CNDO研究[J].无机化学学报,1989,5(1):110-114. |
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