Theoretical study of copper-carbonyls interaction in CU(CO)N (N=1-2) complexes
Author
dc.contributor.author
Cerón, María Luisa
Author
dc.contributor.author
Mendizábal Emaldía, Fernando
Admission date
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2018-12-20T14:10:50Z
Available date
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2018-12-20T14:10:50Z
Publication date
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2003
Cita de ítem
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Journal of the Chilean Chemical Society, Volumen 48, Issue 4, 2018, Pages 81-87
Identifier
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07179324
Identifier
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https://repositorio.uchile.cl/handle/2250/154453
Abstract
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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.