The coupled Hartree-Fock perturbation theory is applied, within the limits of INDO approximation, to compute directand long-range coupling constants between I3C nuclei in substituted benzenes. Contact, orbital, and dipolar terms are usedthroughout the calculations, showing that the Fermi contact is often insufficient to account for the observed couplings. Agreementwith experimental data is quite satisfactory and much better than with other calculations. A preliminary determinationof the parameters necessary in the semiempirical calculation afforded the values SC*(O)SC*(O) = 13.51 50 au, ( r P 3 ()r~- ? ) ~= 7.9832 au

Coupled Hartree-Fock calculations of nuclear magnetic resonance carbon-carbon coupling constants in substituted benzenes / Lazzeretti, Paolo; F., Taddei; R., Zanasi. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - STAMPA. - 98:(1976), pp. 7989-7992.

Coupled Hartree-Fock calculations of nuclear magnetic resonance carbon-carbon coupling constants in substituted benzenes

LAZZERETTI, Paolo;
1976

Abstract

The coupled Hartree-Fock perturbation theory is applied, within the limits of INDO approximation, to compute directand long-range coupling constants between I3C nuclei in substituted benzenes. Contact, orbital, and dipolar terms are usedthroughout the calculations, showing that the Fermi contact is often insufficient to account for the observed couplings. Agreementwith experimental data is quite satisfactory and much better than with other calculations. A preliminary determinationof the parameters necessary in the semiempirical calculation afforded the values SC*(O)SC*(O) = 13.51 50 au, ( r P 3 ()r~- ? ) ~= 7.9832 au
98
7989
7992
Coupled Hartree-Fock calculations of nuclear magnetic resonance carbon-carbon coupling constants in substituted benzenes / Lazzeretti, Paolo; F., Taddei; R., Zanasi. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - STAMPA. - 98:(1976), pp. 7989-7992.
Lazzeretti, Paolo; F., Taddei; R., Zanasi
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Caricamento 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: http://hdl.handle.net/11380/454556
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 25
  • ???jsp.display-item.citation.isi??? 24
social impact