Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3 ',4,4 ',7-flavanpentol, (Articolo in rivista)

Type
Label
  • Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3 ',4,4 ',7-flavanpentol, (Articolo in rivista) (literal)
Anno
  • 2005-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1002/chir.20210 (literal)
Alternative label
  • Cappelli, C(1); Bronco, S(1); Monti, S(2) (2005)
    Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3 ',4,4 ',7-flavanpentol,
    in Chirality (N.Y., N.Y. Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Cappelli, C(1); Bronco, S(1); Monti, S(2) (literal)
Pagina inizio
  • 577 (literal)
Pagina fine
  • 589 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 17 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 13 (literal)
Note
  • Scopus (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • (1) PolyLab-CNR-INFM, c/o Dipartimento di Chimica e Chimica Industriale, Universita` di Pisa, Pisa, Italy (2) Istituto per i Processi Chimico-Fisici (IPCF-CNR), Area della Ricerca, Pisa, Italy (literal)
Titolo
  • Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3 ',4,4 ',7-flavanpentol, (literal)
Abstract
  • Conformational analysis of (2R,3S,4R)-(+)-3,3V,4,4V,7-flavanpentol, a f lavonoid compound displaying both antioxidant and pro-oxidant properties, is performed by molecular mechanics and density functional theory calculations both in the gas phase and in methanol solution by using the Polarizable Continuum Model. Nine different conformations are identified. Absorption (UV) and circular dichroism (CD) spectra and optical rotations are calculated by means of time dependent density functional theory (TDDFT) and compared with experiments. The effects of a complex environment formed by water and proline-rich peptide molecules on the conformational characteristics of (2R,3S,4R)-(+)-3,3V,4,4V,7-flavanpentol and therefore on its UV and CD spectra are investigated by atomistic molecular dynamics simulations. (literal)
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