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

Theoretical study on the characterization of the ribosyl C4'-radical observed in irradiated... The angular dependence of the β-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 β-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 β5′-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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

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

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Publisher
Brill Academic Publishers
Copyright
Copyright © 2002 by VSP 2002
Subject
Chemistry; Inorganic Chemistry; Physical Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1163/156856702320267163
Publisher site
See Article on Publisher Site

Abstract

The angular dependence of the β-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 β-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 β5′-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.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Oct 13, 2004

References

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