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

dc.creator	Cerón,María Luisa
dc.creator	Mendizabal,Fernando
dc.date	2003-12-01
dc.date.accessioned	2020-02-17T15:31:58Z
dc.date.available	2020-02-17T15:31:58Z
dc.identifier	https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400013
dc.identifier.uri	https://revistaschilenas.uchile.cl/handle/2250/129942
dc.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
dc.format	text/html
dc.language	en
dc.publisher	Sociedad Chilena de Química
dc.relation	10.4067/S0717-97072003000400013
dc.rights	info:eu-repo/semantics/openAccess
dc.source	Journal of the Chilean Chemical Society v.48 n.4 2003
dc.subject	ab initio
dc.subject	Copper
dc.subject	van der Waals
dc.title	THEORETICAL STUDY OF COPPER-CARBONYLS INTERACTION IN CU(CO)N (N=1-2) COMPLEXES