Structure-NMR chemical shift relationships for novel functionalized derivatives of quinoxalines
Copyright (c) 2005 John Wiley & Sons, Ltd.
| Publié dans: | Magnetic resonance in chemistry : MRC. - 1985. - 43(2005), 10 vom: 15. Okt., Seite 816-28 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2005
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| Accès à la collection: | Magnetic resonance in chemistry : MRC |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't Carbon Isotopes Nitrogen Isotopes Protons Quinoxalines |
| Résumé: | Copyright (c) 2005 John Wiley & Sons, Ltd. (1)H, (13)C and (15)N NMR chemical shifts for a variety of novel quinoxalines were determined by different 2D methods and were calculated using the GIAO DFT approach. Comparison with experimental data shows good correlations in the case of (1)H, (13)C and (15)N chemical shifts. Different combinations of basis sets were tested. In non-polar solvents quinoxalines exist as dimers owing to strong hydrogen bonding. Calculations for dimers improve the correlation between experiment and theory. Additive empirical methods for estimating chemical shifts have drawbacks and have to be used with a great care for this type of compound |
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| Description: | Date Completed 05.12.2005 Date Revised 15.11.2006 published: Print Citation Status MEDLINE |
| ISSN: | 0749-1581 |