Theory of Nuclear Quadrupole Interactions in Solid Fluoromethanes with Implanted ¹⁹F* Nuclei. Coupling of HF* and Host Molecule

Abstract

It is demonstrated through investigations of the total energies and electric field gradients that these additional NQI parameters for the fluoromethanes can be explained by a HF* molecule hydrogen-bonded through the hydrogen to a fluorine atom in the host molecular systems. This complexing of an ionic molecule to the host molecules in organic solids containing strongly electronegative atoms is expected to be a general feature in both implantation and conventional techniques.