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Article: 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] 3(X=I,Cl)
Title | 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] 3(X=I,Cl) |
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Authors | |
Keywords | Ab Initio (从头算) Conformation (构象) Gold(I) Complex (Au(I)配合物) Interaction (相互作用) |
Issue Date | 1997 |
Publisher | Jilin Daxue. The Journal's web site is located at http://www.cjcu.jlu.edu.cn/ |
Citation | Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal Of Chinese Universities, 1997, v. 18 n. 7, p. 1171-1179 How to Cite? |
Abstract | Ab initio calculations were carried out on the complexes H 2C[P(Ph) 2AuX] 2(X = I,Cl) and HC[P(Ph) 2AuX] 3(X=I,Cl) according to their crystal structures. The potential energy curves of the conformations with respect to the rotations of C-P bonds were generated at MP2 approximate levels, which reveals Au ( I )-Au ( I ) interactions. The calculations show that the Au( 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 Pyykkö et al. for other model complexes. 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. |
Persistent Identifier | http://hdl.handle.net/10722/167387 |
ISSN | 2023 Impact Factor: 0.7 2023 SCImago Journal Rankings: 0.192 |
References |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Su, ZM | en_US |
dc.contributor.author | Zhang, HX | en_US |
dc.contributor.author | Che, CM | en_US |
dc.date.accessioned | 2012-10-08T03:06:21Z | - |
dc.date.available | 2012-10-08T03:06:21Z | - |
dc.date.issued | 1997 | en_US |
dc.identifier.citation | Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal Of Chinese Universities, 1997, v. 18 n. 7, p. 1171-1179 | en_US |
dc.identifier.issn | 0251-0790 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/167387 | - |
dc.description.abstract | Ab initio calculations were carried out on the complexes H 2C[P(Ph) 2AuX] 2(X = I,Cl) and HC[P(Ph) 2AuX] 3(X=I,Cl) according to their crystal structures. The potential energy curves of the conformations with respect to the rotations of C-P bonds were generated at MP2 approximate levels, which reveals Au ( I )-Au ( I ) interactions. The calculations show that the Au( 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 Pyykkö et al. for other model complexes. | en_US |
dc.description.abstract | 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. | - |
dc.language | eng | en_US |
dc.publisher | Jilin Daxue. The Journal's web site is located at http://www.cjcu.jlu.edu.cn/ | en_US |
dc.relation.ispartof | Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities | en_US |
dc.subject | Ab Initio (从头算) | en_US |
dc.subject | Conformation (构象) | en_US |
dc.subject | Gold(I) Complex (Au(I)配合物) | en_US |
dc.subject | Interaction (相互作用) | en_US |
dc.title | 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] 3(X=I,Cl) | en_US |
dc.type | Article | en_US |
dc.identifier.email | Che, CM:cmche@hku.hk | en_US |
dc.identifier.authority | Che, CM=rp00670 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.scopus | eid_2-s2.0-0006149101 | en_US |
dc.identifier.hkuros | 27177 | - |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-0006149101&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 18 | en_US |
dc.identifier.issue | 7 | en_US |
dc.identifier.spage | 1171 | en_US |
dc.identifier.epage | 1179 | en_US |
dc.publisher.place | China | en_US |
dc.identifier.scopusauthorid | Su, ZM=7402248791 | en_US |
dc.identifier.scopusauthorid | Zhang, HX=36077448000 | en_US |
dc.identifier.scopusauthorid | Che, CM=7102442791 | en_US |
dc.identifier.issnl | 0251-0790 | - |