A recently developed quantum mechanical approach devoted to the study of structural and magnetic properties of organic free radicals was applied to the lowest triplet state of quinoxaline. From a quantitative point of view, hybrid Hartrec-Fock/Kohn-Sham methods (here B3LYP) confirm their reliability, whereas the Hartree-Fock method gives disappointing magnetic results. From an interpretative point of view, spin polarization effects are well represented by the semi-empirical McConnel relation between spin densities and isotropic hyperfine couplings.
Structure and magnetic properties of aza-aromatic triplet states. The case of quinoxaline
DI VALENTIN, MARILENA;GIACOMETTI, GIOVANNI;
2001
Abstract
A recently developed quantum mechanical approach devoted to the study of structural and magnetic properties of organic free radicals was applied to the lowest triplet state of quinoxaline. From a quantitative point of view, hybrid Hartrec-Fock/Kohn-Sham methods (here B3LYP) confirm their reliability, whereas the Hartree-Fock method gives disappointing magnetic results. From an interpretative point of view, spin polarization effects are well represented by the semi-empirical McConnel relation between spin densities and isotropic hyperfine couplings.File in questo prodotto:
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