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

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.
1991
234
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; 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
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/307266
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 49
  • ???jsp.display-item.citation.isi??? 21
social impact