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
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