Theoretical study of building blocks for molecular switches based on electrically induced conformational changes (Articolo in rivista)

Type
Label
  • Theoretical study of building blocks for molecular switches based on electrically induced conformational changes (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • I. Cacelli, A. Ferretti, M. Girlanda, M. Macucci (2006)
    Theoretical study of building blocks for molecular switches based on electrically induced conformational changes
    in Chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • I. Cacelli, A. Ferretti, M. Girlanda, M. Macucci (literal)
Pagina inizio
  • 84 (literal)
Pagina fine
  • 94 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 320 (literal)
Rivista
Note
  • Scopu (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Chimica e Chimica Industriale, Universita` di Pisa, via Risorgimento 35, 56126 Pisa, Italy Istituto per i Processi Chimico-Fisici del CNR, Area della Ricerca, via G. Moruzzi 1, I-56010 Pisa, Italy Dipartimento di Ingegneria dell'Informazione, Universita` di Pisa via Girolamo Caruso 16, 56122 Pisa IEIIT-CNR, via Girolamo Caruso 16, 56122 Pisa (literal)
Titolo
  • Theoretical study of building blocks for molecular switches based on electrically induced conformational changes (literal)
Abstract
  • We present an investigation of building blocks for molecular torsional switches made up of two distinct aromatic moieties, possibly bonded through one or more acetynil groups. The mechanism of operation is based on the action of a static electric field perpendicular to the ring-ring bond, which can modulate the torsional angle and, as a consequence, the inter-ring conjugation. The action of the perpendicular electric field on the dihedral angle is shown to increase, as a result of the inclusion of suitable substituents on the aromatic rings. By computing the response of the electron density of a molecule, with an excess electron, to a longitudinal electric field, we show that the intramolecular electron transfer is sensitive to the torsional angle. This feature can be conveniently rationalized in terms of a potential barrier which is created along the molecule as the dihedral angle varies from the co-planar to the perpendicular position. (literal)
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