Theoretical predictions of the nitrogen heterocyclic compounds with metal and noble gas (metal = Cu, Ag, Au)

Abstract

AbstractHere, we report a new type of Ng‐containing compounds formed between the Ng‐M group and nitrogen heterocyclic compounds, (CH2)nHNCuNg+ (n = 2, 3), (CH)4NMNg, and (CH)5NCuNg+ (M = Cu, Ag, Au; Ng = Ar, Kr, Xe). Quantum chemistry computations were carried out to optimize their geometric structures and calculate the dissociation energies, dissociation enthalpy, and dissociation free energy change. The stability of these Ng‐bonding complexes was inspected by investigating the three dissociation processes of the these compounds into (a) Ng, M, and nitrogen heterocycle CnN; (b) CnN + MNg+; and (c) CnNM + Ng, which are all endothermic and nonspontaneous, these dissociation processes are also turned out to be endergonic in nature at standard state. The natural bond orbital, atoms in molecules, and energy decomposition analysis based on the molecular wavefunction show that the M‐Ng and M‐N bonds have some covalent and electrostatic characters.