Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach (Articolo in rivista)

Type
Label
  • Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c0cp01878c (literal)
Alternative label
  • Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Monti, Susanna; Prampolini, Giacomo (2011)
    Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach
    in PCCP. Physical chemistry chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Monti, Susanna; Prampolini, Giacomo (literal)
Pagina inizio
  • 4709 (literal)
Pagina fine
  • 4714 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 13 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 6 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 10 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • CNR UOS Pisa; Scuola Normale Superiore di Pisa; University of Pisa (literal)
Titolo
  • Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach (literal)
Abstract
  • We report on the calculation of the spin-spin coupling term J in a diarylnitroxide diradical system which is a slightly simplified version of a recently synthesized stable species with a triplet ground state. We have applied our complementary space perturbative approach using virtual orbitals appropriately modified with the aim of investigating, through molecular fragmentation, the effects of the non-bridge aryls. We show how by using multireference CI techniques it is now possible to obtain accurate and reliable values of J even for large organic radicals, the basic units of longer chain polyradical systems. (literal)
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