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

Hydrogen bonding and metallophilic attractions are studied in the model systems: [(AuNH 3 Cl) 2 ], [(AuNH(CH 3 ) 2 Cl) 2 ], [{Au 2 (μ‐SH)(PH 2 O)(PH 2 OH)} 2 ], [(CuNH 3 Cl) 2 ], and [{Cu(NH 3 )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