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 regiumbonded 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.

Non-Covalent Interactions of the Lewis Acids Cu–X, Ag–X, and Au–X (X = F and Cl) with Nine Simple Lewis Bases B: A Systematic Investigation of Coinage–Metal Bonds by Ab Initio Calculations

“…These results are in agreement with previous reports showing similar trends in the interaction strength with coinage metals Au > Cu > Ag [19,[40][41][42]. 1), given the extensive scatter seen in Figure 1.…”

Noncovalent Bonds through Sigma and Pi-Hole Located on the Same Molecule. Guiding Principles and Comparisons

“…As work has progressed, there has been recognition of π-holes as providing a means by which an aerogen bond (involving rare gas atoms) can form [100][101][102][103][104]. Other newly introduced types of σ/π-hole directed interactions are alkali and alkaline earth bond (e.g., beryllium bond, magnesium bond) in which atoms of 1st and 2nd groups contribute [105][106][107][108][109] or regium and spodium bonds which employ transition metals from 11th (regium [110][111][112][113][114][115]) or 12th (spodium [105,[116][117][118][119]) groups of the periodic table. The full range of these sorts of bonds, along with their designations, is summarized in Figure 1.…”

Reactivity of Coinage Metal Hydrides for the Production of H2 Molecules

“…Also, It is noteworthy that for the heterodimer pathways: AuH − CuH and AuH − AgH , the final product, D , is more stable than C Au (preferred pathway), therefore the process to release H 2 is favoured (but in all cases D is less stable than C M2 ) The energetic differences between the C and D complexes are in agreement with those reported for the regium bonds of these heterodimers and five Lewis bases. [13b] …”