http://www.cnr.it/ontology/cnr/individuo/prodotto/ID184368
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
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Modelli, A.; Jones, D. (literal)
- Pagina inizio
- Pagina fine
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- http://pubs.acs.org/doi/abs/10.1021%2Fjp055420v (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- 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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- Autore CNR
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