6/18/2023 0 Comments Hydrogen bonds![]() However, few years ago a new class of intermolecular systems known as Dihydrogen-Bonded (DHB) 4 complexes has been discovered. Characterized by an interaction between a center containing high electronic density concentration and often an electropositive atom 2, the hydrogen bonding plays a vital role in studies of chemical, physical, and biological systems 3. It is known by the scientific community the existence of several intermolecular interaction types, which can be represented by hydrophobic, dipole-dipole and hydrogen bonding 1. Keywords: Methane anions acids hydrogen bonds improper hydrogen bonds. Finally, QTAIM calculations also were executed with the purpose to examine the intermolecular interactions through the quantification of their electronic densities (p) as well as by the interpretation of the Laplacian operators ( ). X and H 3C +δ.HY complexes was evaluated by computing their intermolecular distances and binding energies. Moreover, the interaction strengths of the H 3CH. 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. About the H 3C +δ.HY complex, it was observed an improper hydrogen bond because the carbon atom of the methyl cation function as a proton acceptor. X complex, it is formed a traditional hydrogen bond between the CL - or F - anions and the hydrogen atom of the methyl. ![]() X and H 3C +δ.HY intermolecular systems with X = CL - or F - and Y = Cl or F. e-mail: this work is presented a theoretical study of the molecular properties of the H 3CH. IMPROPER HYDROGEN BONDS - A THEORETICAL STUDY ABOUT THE MOLECULAR STRUCTURE OF INTERMOLECULAR SYSTEMS FORMED BY H 3CH +Δ.X AND H 3C +Δ.HY WITH X = CL - OR F - AND Y = CL OR Fĭepartamento de Ciências Farmacéuticas Universidade Federal de Pernambuco 50740-520, Recife, PE-Brazil. ![]()
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