Theoretical and experimental H-1, C-13, N-15, and O-17 NMR spectra of 5-nitro, 5-amino, and 5-carboxy uracils

Citation
E. Bednarek et al., Theoretical and experimental H-1, C-13, N-15, and O-17 NMR spectra of 5-nitro, 5-amino, and 5-carboxy uracils, J MOL STRUC, 483, 1999, pp. 333-337
Citations number
15
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
0022-2860 → ACNP
Volume
483
Year of publication
1999
Pages
333 - 337
Database
ISI
SICI code
0022-2860(19990525)483:<333:TAEHCN>2.0.ZU;2-B
Abstract
Theoretical and experimental H-1, C-13, N-15, and O-17 NMR Spectral paramet ers of uracil and 5-nitro, 5-amino and 5-carboxy uracils were determined an d analyzed. The theoretical spectra were calculated by the CHF-GIAO method using the polarized double zeta Hansen-Bouman basis set and the polarized t riple zeta Sadlej basis set. For all the nuclei studied, the effect of subs tituents on the chemical shifts of H-1, C-13, N-15, and O-17 nuclei of 5-su bstituted uracils was analyzed. All the carbon-proton and one-bond carbon-c arbon spin-spin coupling constants were also measured. (C) 1999 Elsevier Sc ience B.V. All rights reserved.