A Supramolecular Perspective of Coordination Effects on Fluorine Interactions

Abstract

Statistical analysis of the geometric parameters used for the description of noncovalent interactions involving the fluorine atom in crystal structures extracted from the CSD, the crystal packing, the model systems extracted from the crystal structure or obtained by reduction of the structures and interactions between different parts of the crystal structures (C−H/F, F/F, C−H/π, and F/π interactions), the total interaction energy, calculation of CCSD(T)/CBS interaction energies, Hartree−Fock energy and dispersion energy calculated at model system extracted from the crystal structure with refcode MINMAZ, and the analysis of the topological parame- ters by quantum theory of atoms in molecules (QTAIM).