Theoretical study on the characterization of the ribosyl C4 '-radical observed in irradiated crystals of uridine (Articolo in rivista)

Type
Label
  • Theoretical study on the characterization of the ribosyl C4 '-radical observed in irradiated crystals of uridine (Articolo in rivista) (literal)
Anno
  • 2002-01-01T00:00:00+01:00 (literal)
Alternative label
  • Guerra M. (2002)
    Theoretical study on the characterization of the ribosyl C4 '-radical observed in irradiated crystals of uridine
    in Research on chemical intermediates (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Guerra M. (literal)
Pagina inizio
  • 257 (literal)
Pagina fine
  • 264 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 28 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Titolo
  • Theoretical study on the characterization of the ribosyl C4 '-radical observed in irradiated crystals of uridine (literal)
Abstract
  • The angular dependence of the beta-hydrogens hyperfine splitting (hfs) constants of the 1'-amino 2'-deoxyribosyl C4'-radical (1) has been computed at the B3LYP/6-311G**//UHF/6-31G** level for the S-type (C2' endo ring puckering) and N-type (C3' endo ring puckering) configurations. Good agreement between the theoretical hfs constants and the three large experimental P-hydrogen hfs constants of the radical species observed in irradiated single crystals of uridine has been found only for the N-type configuration with the beta5'-oxygen in the staggered conformation. It is concluded that the observed radical species is the uridine C4'-radical (2) that adopts the C3' endo ring puckering as found in single crystals of uridine by means of neutron diffraction. This conclusion is in contrast with that reached in a previous theoretical study. (literal)
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