Improper Hydrogen Bonds - A Theoretical Study About the Molecular Structure of Intermolecular Systems Formed by H3c-H+δ...x and H3c+δ...h-Y With X = Cl- Or F- And Y = Cl or F

Abstract

In this work is presented a theoretical study of the molecular properties of the H 3 C-H···X and H 3 C +δ ···H-Y intermolecular systems with X = Cl -or F -and Y = Cl or F. In the H 3 C-H···X complex, it is formed a traditional hydrogen bond between the Cl -or F -anions and the hydrogen atom of the methyl. About the H 3 C +δ ···H-Y complex, it was observed an improper hydrogen bond because the carbon atom of the methyl cation function as a proton acceptor. In this insight, the capacity of methane to interact with halogen anions (Cl -or F -) and molecular acids (HCl or HF) was examined at the B3LYP/6-311++G(3df,3dp) level of calculation. Moreover, the interaction strengths of the H 3 C-H···X and H 3 C +δ ···H-Y complexes was evaluated by computing their intermolecular distances and binding energies. Finally, QTAIM calculations also were executed with the purpose to examine the intermolecular interactions through the quantification of their electronic densities (ρ) as well as by the interpretation of the Laplacian operators (∇ 2 ρ).