Accurate quantum-chemical description of gold complexes with pyridine and its derivatives

Authors

  • Doreen Mollenhauer,

    Corresponding author
    1. Institute of Chemistry and Biochemistry—Physical and Theoretical Chemistry, Freie Universität Berlin, Takustra 3, 14195 Berlin, Germany
    • Institute of Chemistry and Biochemistry—Physical and Theoretical Chemistry, Freie Universität Berlin, Takustra 3, 14195 Berlin, Germany
    Search for more papers by this author
  • Johannes Flob,

    1. Institute of Chemistry and Biochemistry—Physical and Theoretical Chemistry, Freie Universität Berlin, Takustra 3, 14195 Berlin, Germany
    Search for more papers by this author
  • Hans-Ulrich Reissig,

    1. Institute of Chemistry and Biochemistry—Physical and Theoretical Chemistry, Freie Universität Berlin, Takustra 3, 14195 Berlin, Germany
    Search for more papers by this author
  • Elena Voloshina,

    1. Institute of Chemistry and Biochemistry—Physical and Theoretical Chemistry, Freie Universität Berlin, Takustra 3, 14195 Berlin, Germany
    Search for more papers by this author
  • Beate Paulus

    1. Institute of Chemistry and Biochemistry—Physical and Theoretical Chemistry, Freie Universität Berlin, Takustra 3, 14195 Berlin, Germany
    Search for more papers by this author

Abstract

Interaction of gold with pyridine and its derivatives was studied by means of different wavefunction-based correlation methods and standar DFT functionals as well as accounting for dispersion correction. Comparison of the calculated binding energies with benchmark CCSD(T)results allows us to find an appropriate computational method, when considering the two structures reflecting the interaction of gold with the lone pair at nitrogen, on the one hand, and with the π-system of pyridine, on the other hand. Additional binding sites were evaluated, when performing potential energy surface calculations and structure optimizations. The enhancement of the interaction energy due to donor substituents in the 4-position of the pyridine molecule has been investigated. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

Ancillary