论文信息 - Molecular Orbital Theory of Diamagnetism. V. Anisotropies of Some Aromatic Hydrocarbon Molecules

Molecular Orbital Theory of Diamagnetism. V. Anisotropies of Some Aromatic Hydrocarbon Molecules

Molecular orbital theory is used to calculate the diamagnetic susceptibility contributions of local intraatomic currents in a series of polycyclic aromatic hydrocarbons. It is found that a considerable part of the excess diamagnetism perpendicular to the molecular plane is due to the anisotropy of these local terms so that the contribution of interatomic ring currents is less than has been believed previously. The theory also reproduces the trend for the in‐plane susceptibility to be (numerically) greatest along the long axis of the molecule.

J. Pople | A. F. Ferguson

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