| Author | dc.contributor.author | Mendizábal Emaldía, Fernando | |
| Admission date | dc.date.accessioned | 2010-06-22T15:57:01Z | |
| Available date | dc.date.available | 2010-06-22T15:57:01Z | |
| Publication date | dc.date.issued | 2001 | |
| Cita de ítem | dc.identifier.citation | Organometallics, Vol. 20, No. 2, 2001, 261-265 | en_US |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/119052 | |
| Abstract | dc.description.abstract | We studied the dependence on the attraction between gold(0) and carbonyls in Au(CO)n
(n ) 1-3) complexes using ab initio methodology. Oscillations in the equilibrium Au-C
distance, as well as in 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 behavior of the AuCO interaction is related to simple induction
and dispersion expressions involving the individual properties of both gold and carbonyl.
The dispersion interaction is the principal contribution to the stability at long distances
and an important term at short distances. | en_US |
| Patrocinador | dc.description.sponsorship | This work was partially supported by Fondecyt project
no. 1990038. | en_US |
| Lenguage | dc.language.iso | en | en_US |
| Publisher | dc.publisher | American Chemical Society | en_US |
| Título | dc.title | Theoretical Study of Gold-Carbonyls Interaction in Au(CO)n (n ) 1-3) Complexes | en_US |
| Document type | dc.type | Artículo de revista | |
