Halogen bonding interaction with pi systems: CCSD(T), MP2 and DFT calculations (Articolo in rivista)

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  • Halogen bonding interaction with pi systems: CCSD(T), MP2 and DFT calculations (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1002/cphc.201200605 (literal)
Alternative label
  • A. Forni, S. Pieraccini, S. Rendine, F. Gabas, M. Sironi (2012)
    Halogen bonding interaction with pi systems: CCSD(T), MP2 and DFT calculations
    in ChemPhysChem (Internet); Wiley-VCH Verlag, GmbH, Weinheim (Germania)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • A. Forni, S. Pieraccini, S. Rendine, F. Gabas, M. Sironi (literal)
Pagina inizio
  • 4224 (literal)
Pagina fine
  • 4234 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://onlinelibrary.wiley.com/doi/10.1002/cphc.201200605/full (literal)
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  • 13 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 11 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 18 (literal)
Note
  • Scopus (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto di Scienze e Tecnologie Molecolari del CNR (CNR-ISTM) and INSTM UdR, Via Golgi 19, 20133 Milano (Italy) Dipartimento di Chimica and INSTM UdR, Universita' degli Studi di Milano, Via Golgi 19, 20133 Milano (Italy) (literal)
Titolo
  • Halogen bonding interaction with pi systems: CCSD(T), MP2 and DFT calculations (literal)
Abstract
  • Halogen bonding is a noncovalent interaction between a halogen atom and a nucleophilic site. Interactions involving the pi electrons of aromatic rings have received, up to now, little attention, despite the large number of systems in which they are present. We report binding energies of the interaction between either NCX or PhX (X=F, Cl, Br, I) and the aromatic benzene system as determined with the coupled cluster with perturbative triple excitations method [CCSD(T)] extrapolated at the complete basis set limit. Results are compared with those obtained by Møller-Plesset perturbation theory to second order (MP2) and density functional theory (DFT) calculations by using some of the most common functionals. Results show the important role of DFT in studying this interaction. (literal)
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