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H_2C[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 被引量:6

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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摘要 根据配合物H2C[P(Ph)2AUX]2(X=I,CI)和HC[P(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.
机构地区 香港大学化学系
出处 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 1997年第7期1171-1179,共9页 Chemical Journal of Chinese Universities
关键词 从头算 相互作用 构象 金配合物 Ab initio, Interaction, Conformation, Gold(I ) complex
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参考文献4

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同被引文献45

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