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Authordc.contributor.authorCerón, María Luisa 
Authordc.contributor.authorMendizábal Emaldía, Fernando 
Admission datedc.date.accessioned2018-12-20T14:10:50Z
Available datedc.date.available2018-12-20T14:10:50Z
Publication datedc.date.issued2003
Cita de ítemdc.identifier.citationJournal of the Chilean Chemical Society, Volumen 48, Issue 4, 2018, Pages 81-87
Identifierdc.identifier.issn07179324
Identifierdc.identifier.urihttp://repositorio.uchile.cl/handle/2250/154453
Abstractdc.description.abstractWe studied the dependence on the attraction between copper(0) and carbonyls in Cu(CO)n (n = 1-2) complexes using ab initio methodology. Oscillation in the equilibrium Cu-C distance, as well as on the interaction energy are sensitive to the electron correlation potential. These effects were evaluated using several levels of theory, ranging from MP2 to CCSD(T). The long-distance behaviour of the CuCO interaction is related to simple induction and dispersion expressions involving the individual properties of both copper and carbonyl. The dispersion interaction is the principal contribution in the stability at long distance and an important term at short distance.
Lenguagedc.language.isoen
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
Sourcedc.sourceJournal of the Chilean Chemical Society
Keywordsdc.subjectab initio
Keywordsdc.subjectCopper
Keywordsdc.subjectVan der Waals
Títulodc.titleTheoretical study of copper-carbonyls interaction in CU(CO)N (N=1-2) complexes
Document typedc.typeArtículo de revista
Catalogueruchile.catalogadorSCOPUS
Indexationuchile.indexArtículo de publicación SCOPUS
uchile.cosechauchile.cosechaSI


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Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile