| H2C[P(Ph)2AUX]2和HC[P(Ph)2AUX]3(X=I,CI)型配合物的构象和Au (I)-Au(I)相互作用的从头算研究 |
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| 引用本文： | 苏忠民,张红星,支志明.H2C[P(Ph)2AUX]2和HC[P(Ph)2AUX]3(X=I,CI)型配合物的构象和Au (I)-Au(I)相互作用的从头算研究[J].高等学校化学学报,1997,18(7):1171. |
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| 作者姓名： | 苏忠民 张红星 支志明 |
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| 作者单位： | 香港大学化学系, 香港 |
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| 摘 要： | 根据配合物H2CP(Ph)2AUX]2(X=I,CI)和HCP(Ph)2AUX]3(X=I,CI)的晶体结构对它们进行了从头算研究,在MP2近似水平下得到绕C-P旋转所产生构象的势能曲线,从而揭示AU(I)－AU(I)相互作用. 计算结果表明,在所研究的四个配合物中均存在AU(I)-AU(I)相互作用,该作用较弱,约为10. 0～16. 5kJ/mol,与Schmibaur的实验估计值和Pyykko等对其它模型配合物的计算结果接近.
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| 关 键 词： | 从头算 相互作用 构象 Au(I)配合物 |
| 收稿时间： | 1997-03-14 |
An ab inito Study on the Conformation and Gold(I)-Gold(I) Interaction of the Isomeric H_2C[P (Ph)_2AuX]_2 and HC[P (Ph)_2AuX], (X =I, Cl) |
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| SU Zhong-Min, ZHANG Hong-Xing, Chi-Ming Che.An ab inito Study on the Conformation and Gold(I)-Gold(I) Interaction of the Isomeric H_2C[P (Ph)_2AuX]_2 and HC[P (Ph)_2AuX], (X =I, Cl)[J].Chemical Research In Chinese Universities,1997,18(7):1171. |
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| Authors: | SU Zhong-Min ZHANG Hong-Xing Chi-Ming Che |
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| Institution: | Department of Chemistry, The University of Hong Kong, Hong Kong |
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| Abstract: | Ab initio calculations were carried out on the complexes H2CP(Ph)2AuX]2 (X = I,Cl)and HCP (Ph)2AuX]3 (X = I,Cl) according to their crystal structures. The potential energy curvesof the conformations with respect to the rotations of C-P bonds were generated at MP2 approxi- mate levels, which reveals Au (I )-Au (I ) interactions. The calculations show that theAu(I )-Au(I ) interactions exist in all the four complexes with the weak attraction about 10.0~ 16. 5 kJ/mol that is close to the estimation of Schmidbaur and the calculation of Pyykko et al.for other model complexes. |
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| Keywords: | Ab initio Interaction Conformation Gold(I ) complex |
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