Theoretical study of the aggregation of d10-s2 Au(I)-Tl(I) complexes in extended unsupported chains

  1. Fernández, E.J. 2
  2. Laguna, A. 3
  3. López-de-Luzuriaga, J.M. 2
  4. Monge, M. 2
  5. Mendizabal, F. 1
  1. 1 Universidad de Chile
    info

    Universidad de Chile

    Santiago de Chile, Chile

    ROR https://ror.org/047gc3g35

  2. 2 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  3. 3 Instituto de Nanociencia y Materiales de Aragón
    info

    Instituto de Nanociencia y Materiales de Aragón

    Zaragoza, España

    ROR https://ror.org/031n2c920

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Journal:
Journal of Molecular Structure: THEOCHEM

ISSN: 0166-1280

Year of publication: 2008

Volume: 851

Issue: 1

Pages: 121-126

Type: Article

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DOI: 10.1016/J.THEOCHEM.2007.11.004 SCOPUS: 2-s2.0-39149119965 WoS: WOS:000253785000016 GOOGLE SCHOLAR

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Abstract

Model compounds are used to study the metallophilic attraction between gold and thallium atoms. Ab initio calculations on dimers and tetramers in different distributions of the minimal units are analyzed. An attraction is found for all models and there is a reasonable agreement between the experimental and theoretical geometries at the HF and MP2 levels. © 2007 Elsevier B.V. All rights reserved.