Five basis sets of gaussian functions have been developed to calculate magnetic properties of the benzene molecule within the framework of a coupled Hartree-Fock (CHF) approach exploiting the entire D6h symmetry. Separate contributions provided by k, sigma and pi-electrons have been evaluated in order to analyze the Pauling-London ring-current model. Our results are at variance with this classical model, as the contribution of k and sigma-electrons to the enhanced out-of-plane magnetic susceptibility is roughly 50% of the total value. In addition, k electrons provide a de-shielding of proton comparable with that of pi-electrons. The HF limits for electric dipole polarisability, magnetic susceptibility and magnetic shielding of hydrogen and carbon nuclei have been estimated.

Coupled Hartree-Fock calculations of magnetic properties of the benzene molecule: estimate of the Hartree-Fock limit for magnetic susceptibilities and nuclear shieldings / Lazzeretti, Paolo; M., Malagoli; Zanasi, Roberto. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 234:(1991), pp. 127-145.

Coupled Hartree-Fock calculations of magnetic properties of the benzene molecule: estimate of the Hartree-Fock limit for magnetic susceptibilities and nuclear shieldings

LAZZERETTI, Paolo;
1991-01-01

Abstract

Five basis sets of gaussian functions have been developed to calculate magnetic properties of the benzene molecule within the framework of a coupled Hartree-Fock (CHF) approach exploiting the entire D6h symmetry. Separate contributions provided by k, sigma and pi-electrons have been evaluated in order to analyze the Pauling-London ring-current model. Our results are at variance with this classical model, as the contribution of k and sigma-electrons to the enhanced out-of-plane magnetic susceptibility is roughly 50% of the total value. In addition, k electrons provide a de-shielding of proton comparable with that of pi-electrons. The HF limits for electric dipole polarisability, magnetic susceptibility and magnetic shielding of hydrogen and carbon nuclei have been estimated.
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127
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Coupled Hartree-Fock calculations of magnetic properties of the benzene molecule: estimate of the Hartree-Fock limit for magnetic susceptibilities and nuclear shieldings / Lazzeretti, Paolo; M., Malagoli; Zanasi, Roberto. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 234:(1991), pp. 127-145.
Lazzeretti, Paolo; M., Malagoli; Zanasi, Roberto
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/307266
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