Theoretical prediction of FNgM3-kHk (Ng = Ar, Kr, Xe, and Rn; M = Cu, Ag and Au; k=0-2) molecules

Recent finding on the unprecedented enhancement of noble gas-noble metal bonding strength on hydrogen doping in van der Waals type cationic complexes motivates us to explore the possibility of occurrence of noble gas (Ng) inserted neutral compounds involving prototype noble metal trimeric ions. MP2 and DFT based methods have been employed to investigate the structures, stabilities, energetics, harmonic vibrational frequencies, and charge distribution of the predicted neutral FNgM(3), FNgM(2)H, and FNgMH(2) (Ng = Ar, Kr, Xe, Rn; M = Cu, Ag, Au). All the predicted molecules are thermodynamically stable with respect to all plausible 2-body and 3-body dissociation channels, except the global minima products. However, sufficient large barrier heights provide enough kinetic stability to the predicted metastable molecules, which in turn can prevent them to dissociate into their respective global minima products. All the results clearly indicate that Ng-M bond has partial covalent character while an ionic interaction is found between F and Ng atoms in FNgM(3-k)H(k) (k = 0-2). Furthermore, the charge distribution and AIM analyses suggest that the predicted metastable FNgM(3-k)H(k) molecules should essentially exist in the form of [F](delta-)[NgM(3-k)H(k)](delta+). All the results emphasise that it might be possible to prepare and characterise these predicted molecules by suitable experimental technique(s). Exploration of noble gas-noble metal bonding strength on neutralisation of prototype NgM(3-k)H(k)(+) (Ng = Ar, Kr, Xe, and Rn; M = Cu, Ag, and Au; k = 0-2) ions by fluoride anions through ab initio quantum chemical calculations.

Automated summary

Recent findings on the enhancement of noble gas-noble metal bonding strength through hydrogen doping have led to the exploration of noble gas inserted neutral compounds involving noble metal trimeric ions. Computational methods were used to investigate the structures, stabilities, and charge distribution of the predicted molecules. The results suggest that the noble gas-metal bond has partial covalent character. The study also indicates that these predicted molecules could potentially be prepared and characterized experimentally.