Quantum chemical studies of non-covalent interactions between the ethyl cation and rare gases

Abstract

By taking into consideration the facts that rare gases (Ar, He, Kr, and Ne) are practically inert and that the structure of the ethyl cation (C 2 H 5 + ) is stabilized through the hyperconjugation effect, a theoretical study at the B3LYP/6-311 + +G(d,p) level of calculation was carried out here in order to investigate the formation of the C 2 H 5 + ···Ar, C 2 H 5 + ···He, C 2 H 5 + ···Kr, and C 2 H 5 + ···Ne complexes. The charge transfers among H and Ar, He, Kr or Ne prove that the loss of electronic density on the rare gases are clearly noticeable. Additionally, the synergism between the structural changes and the vibration shifts have been demonstrated and justified on the basis of the Bent rule and QTAIM calculations. In complement, the interaction strength in H + ···Ar, H + ···He, H + ···Kr, and H + ···Ne was examined, although the covalent character is completely null because these contacts are very weak.