THEORETICAL STUDY OF COPPER-CARBONYLS INTERACTION IN CU(CO)N (N=1-2) COMPLEXES

We 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...

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Autores principales:	Cerón,María Luisa, Mendizabal,Fernando
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2003
Materias:	ab initio Copper van der Waals
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400013
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spelling	oai:scielo:S0717-970720030004000132004-04-26THEORETICAL STUDY OF COPPER-CARBONYLS INTERACTION IN CU(CO)N (N=1-2) COMPLEXESCerón,María LuisaMendizabal,Fernando ab initio Copper van der Waals We 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 distanceinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.48 n.4 20032003-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400013en10.4067/S0717-97072003000400013
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	ab initio Copper van der Waals
spellingShingle	ab initio Copper van der Waals Cerón,María Luisa Mendizabal,Fernando THEORETICAL STUDY OF COPPER-CARBONYLS INTERACTION IN CU(CO)N (N=1-2) COMPLEXES
description	We 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
author	Cerón,María Luisa Mendizabal,Fernando
author_facet	Cerón,María Luisa Mendizabal,Fernando
author_sort	Cerón,María Luisa
title	THEORETICAL STUDY OF COPPER-CARBONYLS INTERACTION IN CU(CO)N (N=1-2) COMPLEXES
title_short	THEORETICAL STUDY OF COPPER-CARBONYLS INTERACTION IN CU(CO)N (N=1-2) COMPLEXES
title_full	THEORETICAL STUDY OF COPPER-CARBONYLS INTERACTION IN CU(CO)N (N=1-2) COMPLEXES
title_fullStr	THEORETICAL STUDY OF COPPER-CARBONYLS INTERACTION IN CU(CO)N (N=1-2) COMPLEXES
title_full_unstemmed	THEORETICAL STUDY OF COPPER-CARBONYLS INTERACTION IN CU(CO)N (N=1-2) COMPLEXES
title_sort	theoretical study of copper-carbonyls interaction in cu(co)n (n=1-2) complexes
publisher	Sociedad Chilena de Química
publishDate	2003
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400013
work_keys_str_mv	AT ceronmarialuisa theoreticalstudyofcoppercarbonylsinteractionincuconn12complexes AT mendizabalfernando theoreticalstudyofcoppercarbonylsinteractionincuconn12complexes
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THEORETICAL STUDY OF COPPER-CARBONYLS INTERACTION IN CU(CO)N (N=1-2) COMPLEXES

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