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Complexes self-associate by hydrogen bonding and metallophilic attraction: Theoretical study

Authors

  • Fernando Mendizabal,

    Corresponding author
    1. Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile
    • Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile
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  • Dana Reyes,

    1. Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile
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  • Claudio Olea-Azar

    1. Departamento de Química Inorgánica y Analítica, Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Casilla 233, Santiago 1, Chile
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Abstract

Hydrogen bonding and metallophilic attractions are studied in the model systems: [(AuNH3Cl)2], [(AuNH(CH3)2Cl)2], [{Au2(μ-SH)(PH2O)(PH2OH)}2], [(CuNH3Cl)2], and [{Cu(NH3)Cl}4] at the Hartree–Fock (HF) and second-order Møller–Plesset (MP2) levels. The two interactions are found to be comparable and prevailing in the final structure. It is determined that the aurophilic contact has a same magnitude that the hydrogen bonding, and is stronger than the cuprophilic interaction. The presence of hydrogen bond directs the growth of the crystal. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

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