Theoretical Study of the Closed-Shell Atraction d10-d10 Au(I)-Cu(I) in Complexes in Extended Unsupported Chains

  1. Rodríguez-Castillo, M. 1
  2. Monge, M. 1
  3. López-de-Luzuriaga, J.M. 1
  4. Olmos, M.E. 1
  5. Laguna, A. 2
  6. Mendizabal, F. 3
  1. 1 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  2. 2 Universidad de Zaragoza
    info

    Universidad de Zaragoza

    Zaragoza, España

    ROR https://ror.org/012a91z28

  3. 3 Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla, 653, Santiago, Chile
  4. 4 Center for the Development of Nanoscience and Nanotechnology, CEDENNA, Santiago, Chile
Mostrar afiliacións +
Revista:
Computational and Theoretical Chemistry

ISSN: 2210-271X

Ano de publicación: 2011

Volume: 965

Número: 1

Páxinas: 163-167

Tipo: Artigo

DOI: 10.1016/J.COMPTC.2011.01.040 SCOPUS: 2-s2.0-80155171086 WoS: WOS:000289496300021 GOOGLE SCHOLAR

Outras publicacións en: Computational and Theoretical Chemistry

Resumo

Model compounds are used to study the metallophilic attraction between gold and copper atoms. Ab initio calculations on dimers and tetramers in different distributions of the simplified units are analyzed. An attraction is found for all models and there is a reasonable agreement between the experimental and theoretical geometries. © 2011 Elsevier B.V.