Theoretical calculations of the magnetizability of some small fluorine-containing molecules using London atomic orbitals

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