| 茂金属配合物[Mo(eta5-C5H4Si2Me5)(CO)3Cl]的晶体结构和量子化学研究 |
| Crystal Structure and Quantum Chemistry of the Metallocene Complex [Mo(eta5-C5H4Si2Me5)(CO)3Cl] |
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| 摘要: |
| 关键词: 茂金属配合物 晶体结构 从头计算 |
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| Abstract: The crystal structure of tricarbonylpentamethyldisilanylcyclopentadienyl chloro-molybdenum complex [Mo(eta5-C5H4Si2Me5)(CO)3Cl] has been determined by X-ray diffraction method.A quantum chemistry calculation by means of G98W package and taking LanL2DZ basis set.The crystal belongs to orthorhombic space group Pbca with a=1.5812(5), b=1.7307(3), c=1.3339(2)nm,V=3.650(1)nm3, Z=8, Dc=1.495 g·cm-3, μ(MoKα)= 9.97cm-1,F(000)=1664,final R=0.027 for 2590 unique reflection [I >3σ(I)]. The bond lengths of Mo-Cl and is 0.250nm,and Mo-CO is 0.198～0.202nm. The Mo atom has a distorted tetrahedral cone geometry. |
| Keywords: metallocene complex crystal structure ab initio calculation |
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| 邝代治,冯泳兰.茂金属配合物[Mo(eta5-C5H4Si2Me5)(CO)3Cl]的晶体结构和量子化学研究[J].无机化学学报,2002,18(4):394-398. |
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