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

Abstract

Hydrogen bonding and metallophilic attractions are studied in the model systems: [(AuNH3Cl)(2)], [(AuNH(CH3)(2)Cl)(2)], [{Au-2(mu-SH)(PH2O)(PH2OH}(2)], [(CuNH3Cl)(2)], and [{Cu(NH3)Cl}(4)] at the Hartree-Fock (HF) and second-order Moller-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.