Unraveling the interplay of different contributions to the stability of the quinhydrone dimer (Articolo in rivista)

Type
Label
  • Unraveling the interplay of different contributions to the stability of the quinhydrone dimer (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c3ra46191b (literal)
Alternative label
  • Barone V.; Cacelli I.; Crescenzi O.; D'Ischia M.; Ferretti A.; Prampolini Giacomo; Villani G. (2014)
    Unraveling the interplay of different contributions to the stability of the quinhydrone dimer
    in RSC advances
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Barone V.; Cacelli I.; Crescenzi O.; D'Ischia M.; Ferretti A.; Prampolini Giacomo; Villani G. (literal)
Pagina inizio
  • 876 (literal)
Pagina fine
  • 885 (literal)
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  • http://www.scopus.com/inward/record.url?eid=2-s2.0-84889582243&partnerID=q2rCbXpz (literal)
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  • 4 (literal)
Rivista
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  • 2 (literal)
Note
  • Scopu (literal)
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  • Scuola Normale Superiore, piazza dei Cavalieri 7, I-56126 Pisa, Italy; Dipartimento di Chimica e Chimica Industriale, Universit√† Degli Studi di Pisa, via Risorgimento 35, I-56126 Pisa, Italy; Dipartimento di Chimica Paolo Corradini, Universit√† Degli Studi di Napoli Federico II, via Cintia-Complesso Monte S. Angelo, I-80126 Napoli, Italy; Istituto per i Processi Chimico-Fisici (IPCF-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy; Istituto di Chimica Dei Composti OrganoMetallici (ICCOM-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy (literal)
Titolo
  • Unraveling the interplay of different contributions to the stability of the quinhydrone dimer (literal)
Abstract
  • Aim of this paper is to present a computational revisitation of the main structural and spectroscopic features of quinhydrone, a prototype of complexes built on noncovalent interactions, with a view to proposing an accurate yet computationally convenient approach to the characterization of such kind of complexes. Several methods are compared in terms of energy profiles along selected coordinates, which involve the relative distance and/or orientation of the two aromatic rings. MP2 and DFT calculations agree in indicating that H-bonding and dispersion forces play a more important role than charge transfer in stabilizing quinhydrone. Distance- and orientation-dependent overlap of ? clouds was found by TD-DFT calculations to be a major determinant of quinhydrone visible absorption and color. This journal is ¬© The Royal Society of Chemistry 2014. (literal)
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