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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)

TitleAn 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)
Authors
KeywordsAb Initio (从头算)
Conformation (构象)
Gold(I) Complex (Au(I)配合物)
Interaction (相互作用)
Issue Date1997
PublisherJilin 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?
AbstractAb 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 Identifierhttp://hdl.handle.net/10722/167387
ISSN
2015 Impact Factor: 0.791
2015 SCImago Journal Rankings: 0.211
References

 

DC FieldValueLanguage
dc.contributor.authorSu, ZMen_US
dc.contributor.authorZhang, HXen_US
dc.contributor.authorChe, CMen_US
dc.date.accessioned2012-10-08T03:06:21Z-
dc.date.available2012-10-08T03:06:21Z-
dc.date.issued1997en_US
dc.identifier.citationKao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal Of Chinese Universities, 1997, v. 18 n. 7, p. 1171-1179en_US
dc.identifier.issn0251-0790en_US
dc.identifier.urihttp://hdl.handle.net/10722/167387-
dc.description.abstractAb 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.languageengen_US
dc.publisherJilin Daxue. The Journal's web site is located at http://www.cjcu.jlu.edu.cn/en_US
dc.relation.ispartofKao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universitiesen_US
dc.subjectAb Initio (从头算)en_US
dc.subjectConformation (构象)en_US
dc.subjectGold(I) Complex (Au(I)配合物)en_US
dc.subjectInteraction (相互作用)en_US
dc.titleAn 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.typeArticleen_US
dc.identifier.emailChe, CM:cmche@hku.hken_US
dc.identifier.authorityChe, CM=rp00670en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.scopuseid_2-s2.0-0006149101en_US
dc.identifier.hkuros27177-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0006149101&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume18en_US
dc.identifier.issue7en_US
dc.identifier.spage1171en_US
dc.identifier.epage1179en_US
dc.publisher.placeChinaen_US
dc.identifier.scopusauthoridSu, ZM=7402248791en_US
dc.identifier.scopusauthoridZhang, HX=36077448000en_US
dc.identifier.scopusauthoridChe, CM=7102442791en_US

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