Molecules 2021 Jul 24;26(15). Epub 2021 Jul 24.
Dipartimento per la Innovazione nei Sistemi Biologici, Agroalimentari e Forestali (DIBAF), Università della Tuscia, L.go dell'Università, s.n.c., 01100 Viterbo, Italy.
The structure, stability, and bonding character of some exemplary Ar and -ArBeO ( = He, Ne, Ar, N, CO, F, Cl, ClF, HF, HCl, NH) were investigated by MP2 and coupled-cluster calculations, and by symmetry-adapted perturbation theory. The nature of the stabilizing interactions was also assayed by the method recently proposed by the authors to classify the chemical bonds in noble-gas compounds. The comparative analysis of the Ar and -ArBeO unraveled geometric and bonding effects peculiarly related to the -hole at the Ar atom of ArBeO, including the major stabilizing/destabilizing role of the electrostatic interactionensuing from the negative/positive molecular electrostatic potential of at the contact zone with ArBeO. Read More