The coupled Hartree-Fock perturbation theory is used within the framework of the Pariser-Parr-Popleapproximation to compute the magnetic susceptibility, NMR shielding constants, and electric dipole polarizabilityof aromatic molecules. It is shown that the contribution to the magnetic susceptibility Componentperpendicular to the molecular plane serves as a more reliable aromaticity index than that based on magneticanisotropy or NMR data.
Magnetic criteria for aromaticity / R., Benassi; Lazzeretti, Paolo; F., Taddei. - In: THE JOURNAL OF PHYSICAL CHEMISTRY. - ISSN 0022-3654. - STAMPA. - 79:(1975), pp. 848-851.
Magnetic criteria for aromaticity
LAZZERETTI, Paolo;
1975
Abstract
The coupled Hartree-Fock perturbation theory is used within the framework of the Pariser-Parr-Popleapproximation to compute the magnetic susceptibility, NMR shielding constants, and electric dipole polarizabilityof aromatic molecules. It is shown that the contribution to the magnetic susceptibility Componentperpendicular to the molecular plane serves as a more reliable aromaticity index than that based on magneticanisotropy or NMR data.
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