Ligações químicas, propriedades de recobrimento e padrão de dissociação do sistema CH5+ e derivados

Abstract

CH5 + is a key reactive intermediate in hydrocarbon chemistry, being the simplest example of hypercoordinated carbon. TH5 + (T = C, Si, Ge) and similar systems have highly fluxional structures, where the results of structural and electronic studies do not always converge to the same interaction geometry and chemical bond type assignment. Therefore, the objective of this work is to apply the Quantum Theory of Atoms in Molecules and Overlap Properties Model to the study of different TH5 + systems, as well as the systems derived from CH5 + (C2H7 + and C3H9 + ), comparing with the results obtained through other analyzes reported in the literature. The ωB97X-D / aug-cc-pVTZ methodology was used, in which the orbitals were located using the Pipek-Mezey method. The coating properties of the OP model were calculated using the Chemical Bond Overlap Software, software developed in our research group (ChemBOS). The results show the covering model as complementary to QTAIM, since the comparison of the models points to divergences and convergences. All systems studied have the same dissociation pattern.