A theoretical analysis of topography and molecular parameters of the CFCl_3?O_3 complex: Linear and bifurcate halogen-oxygen bonding interactions

摘要

A theoretical analysis of linear and bifurcate halogen-oxygen bonds is presented in this work. B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) calculations were used to determine the optimized geometries of intermolecular systems formed by CFCl_3 and O_3. Molecular properties often analyzed in hydrogen-bonded complexes were used here to describe the interaction between chlorine (CFCl_3) and oxygen (O_3). The halogen-oxygen bond in the CFCl_3?O_3 complex was characterized using the topological parameters derived from the quantum theory of atoms in molecules.