Empty level structure in phenyl and benzyl isocyanates (Articolo in rivista)

Type
Label
  • Empty level structure in phenyl and benzyl isocyanates (Articolo in rivista) (literal)
Anno
  • 2005-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp055420v (literal)
Alternative label
  • Modelli, A.; Jones, D. (2005)
    Empty level structure in phenyl and benzyl isocyanates
    in The journal of physical chemistry. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Modelli, A.; Jones, D. (literal)
Pagina inizio
  • 11802 (literal)
Pagina fine
  • 11806 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.acs.org/doi/abs/10.1021%2Fjp055420v (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 109 (literal)
Rivista
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  • 5 (literal)
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  • 51 (literal)
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  • Uniersità Bologna ISOF CNR Bologna (literal)
Titolo
  • Empty level structure in phenyl and benzyl isocyanates (literal)
Abstract
  • The energies of the lowest-lying anion states of phenyl (C6H5N=C=O) and benzyl (C6H5CH2N=C=O) isocyanates have been determined experimentally in the gas phase for the first time using electron transmission spectroscopy (ETS), and their localization properties have been evaluated using HF/6-31G, MP2/6-31G*, and B3LYP/6-31G* calculations. The lowest-lying anion state of phenyl isocyanate, mainly of benzene ring character but with some contribution also from the N=C=O pi-system, lies at significantly higher energy than that of other benzenes substituted by pi-functionals, such as benzaldehyde or styrene. The scaling with the use of suitable empirical equations of the virtual orbital energies (VOEs) for orbitals with predominantly,pi*(ring) character calculated for the neutral-state molecules leads to vertical attachment energies (VAEs) which closely correspond to those determined experimentally, whereas those calculated for the predominantly lambda*(CO) and pi*(NC) orbitals (3rd and 4th LUMO, respectively) are significantly different from the corresponding measured values notwithstanding the fact that the calculations reproduce the shortening of the N=C and C=O double bonds. (literal)
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