Molecular Orbital Theory of Diamagnetic Polarization. III. Anisotropic Properties of the Carbonate and Nitrate Ions
- 15 March 1963
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 38 (6) , 1276-1278
- https://doi.org/10.1063/1.1733844
Abstract
Many conjugated molecules have anisotropicdiamagnetic susceptibilities (with the axis of high diamagnetism perpendicular to the molecular plane) which cannot be explained in terms of interatomic ring currents as for aromatic hydrocarbons. The carbonate and nitrate ions are well‐known examples. In this paper, the approximate molecular orbital theory developed in Part I is applied to these systems and predicts considerable anisotropy of the correct sign for both, mainly on the central atom. A corresponding calculation of the C13chemical shift of CO3 2— provides an interpretation of the NMRanisotropy observed by Lauterbur [Phys. Rev. Letters 1, 343 (1958)].Keywords
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