Structural and stability studies of titanocene borane σ-complexes
Structural and stability studies of titanocene borane σ-complexes
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二茂钛硼烷σ配合物的结构和稳定性研究
DOI：
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发表时间：
2003
期刊：
影响因子：
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通讯作者：
Zhenyang Lin
中科院分区：
文献类型：
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作者：
Dan Liu;K. Lam;Zhenyang Lin
采用B3LYP密度泛函理论计算研究了二茂钛硼烷型σ-配合物Cp2Ti（η - hbcat’）L （L = HC、H2CCH2、SiH4、CH4、H2）的结构和稳定性。由于η - 2- hbcat '配体中硼中心的电子亏缺性质，不同L的硼烷σ-配合物结构差异较大。在所有计算的结构中，L和硼中心之间的相互作用对确定结构类型和稳定性很重要。
The B3LYP density functional theory calculations have been performed to study the structures and stability of titanocene borane σ-complexes Cp2Ti(η2-HBcat‘)L (L = HC⋮CH, H2CCH2, SiH4, CH4, and H2). Due to the electron-deficient property of the boron center in the η2-HBcat‘ ligand, the borane σ-complexes having different L adopt quite different structures. In all calculated structures, the interactions between L and the boron center are important in determining the structural types as well as the stability.