Theoretical and experimental H-1, C-13, N-15, and O-17 NMR chemical shiftsfor 5-halogenouracils

Citation
E. Bednarek et al., Theoretical and experimental H-1, C-13, N-15, and O-17 NMR chemical shiftsfor 5-halogenouracils, J MOL STRUC, 554(2-3), 2000, pp. 233-243
Citations number
36
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
0022-2860 → ACNP
Volume
554
Issue
2-3
Year of publication
2000
Pages
233 - 243
Database
ISI
SICI code
0022-2860(20001107)554:2-3<233:TAEHCN>2.0.ZU;2-O
Abstract
Theoretical and experimental H-1, C-13, N-15, and O-17 NMR chemical shifts for uracil and 5-halogenouracils were determined and analyzed. The theoreti cal NMR chemical shifts were calculated based on the HF and MP2 GIAO approa ch using the 3-21G**, MIDI!, polarized double zeta Hansen-Bouman, and the p olarized triple zeta Sadlej basis sets. The solvent effect was checked at t he HF/3-21G** level by surrounding the uracil molecule by seven water molec ules. For all the nuclei studied in the series of halogenouracils, linear c orrelation was tested between the chemical shift (both experimental and the oretical) and halogen electronegativity. All the carbon-proton and one-bond carbon-carbon spin-spin coupling constants were measured and used to assig n the carbon signals. (C) 2000 Elsevier Science B.V. All rights reserved.