Rivalry between Regium and Hydrogen Bonds Established within Diatomic Coinage Molecules and Lewis Acids/Bases

Abstract A theoretical study of the complexes formed by Ag 2 and Cu 2 with different molecules, XH (FH, ClH, OH 2 , SH 2 , HCN, HNC, HCCH, NH 3 and PH 3 ) that can act as hydrogen‐bond donors (Lewis acids) or regium‐bond acceptors (Lewis bases) was carried out at the CCSD(T)/CBS computational level. The heteronuclear diatomic coinage molecules (AuAg, AuCu, and AgCu) have also been considered. With the exception of some of the hydrogen‐bonded complexes with FH, the regium‐bonded binary complexes are more stable. The AuAg and AuCu molecules show large dipole moments that weaken the regium bond (RB) with Au and favour those through the Ag and Cu atoms, respectively.

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