THEORETICAL CALCULATIONS OF THE MAGNETIZABILITY OF SOME SMALL FLUORINE-CONTAINING MOLECULES USING LONDON ATOMIC ORBITALS

We report a systematic investigation of the magnetizability of a serie s of small molecules. The use of London atomic orbitals ensures gauge invariance and a fast basis set convergence. Good agreement is obtaine d with experimental magnetizabilities, both isotropic and anisotropic. The calculations suggest a reinvestigation of some of the semi-experi mental isotropic magnetizabilities. We have verified experimentally ob served changes in the out-of-plane minus the average in-plane magnetiz ability anisotropy upon fluorine substitution in some planar molecules . Our results do not support the experimental changes observed for sim ilar fluorine substitutions in linear molecules.