Solvent polarity and hydrogen-bonding effects on the nitrogen NMR shieldings of N-nitrosamines and DFT calculations of the shieldings of C-, N-, and O-nitroso systems

Journal of Magnetic Resonance

Volumn 164, Issue 2, 2003, Pages 212-219

  Witanowski, Michal ^a   Biedrzycka, Zenobia ^a   Sicinska, Wanda ^a   Grabowski, Zbigniew ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Poland)

Author keywords

14N NMR; Calculations; Density functional theory; Nitrogen chemical shifts; Nitrogen shieldings; Nitrosamines; Nitroso groups; Solvent effects

Indexed keywords

HYDROGEN BONDS; MAGNETIC SUSCEPTIBILITY; NITROSAMINES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; SOLVENTS;

SOLVENT POLARITY;

MAGNETIC SHIELDING;

CARBON; NITROGEN; NITROSAMINE; NITROSO DERIVATIVE; OXYGEN; SOLVENT;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; EVALUATION; HYDROGEN BOND; MACROMOLECULE; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SOLUTION AND SOLUBILITY; VALIDATION STUDY;

ALGORITHMS; BINDING SITES; CARBON; COMPUTER SIMULATION; HYDROGEN BONDING; MACROMOLECULAR SUBSTANCES; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; NITROGEN; NITROGEN ISOTOPES; NITROSAMINES; NITROSO COMPOUNDS; OXYGEN; SOLUTIONS; SOLVENTS;

EID: 0141615839     PISSN: 10907807     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1090-7807(03)00267-2     Document Type: Article

References (21)

1. Witanowski M., Stefaniak L., Webb G.A. Webb G.A. Annual Report of NMR Spectroscopy. vol. 25:1993;Academic Press, London.
2. Witanowski M., Sitkowski J., Biernat S., Kamienski B., Hamdi B.T., Webb G.A. J. Magn. Reson. 63:1985;354.
3. Witanowski M., Biedrzycka Z., Konopski L., Grela K. Magn. Res. Chem. 33:1995;674.
4. Witanowski M., Biedrzycka Z., Webb G.A. Magn. Res. Chem. 34:1996;233.
5. Witanowski M., Biedrzycka Z., Grela K., Wejroch K. Magn. Res. Chem. 36:1998;S85.
6. Witanowski M., Biedrzycka Z., Sicinska W., Webb G.A. Magn. Res. Chem. 35:1997;262.
7. Witanowski M., Sitkowski J., Biernat S., Sudha L.V., Webb G.A. Magn. Res. Chem. 25:1987;725.
8. Witanowski M., Biedrzycka Z., Sicinska W., Grabowski Z. J. Mol. Struct. 602:2002;199.
9. Cooney J.D., Brownstein S.K. Can. J. Chem. 52:1974;3028.
10. Abraham M.H., Grellier P.L., Abboud J.L.M., Doherty R.M., Taft R.W. Can. J. Chem. 66:1988;2673.
11. Marcus Y. Chem. Soc. Rev. 409:1993.
12. Witanowski M., Sicinska W., Grabowski Z., Webb G.A. J. Magn. Reson. A. 104:1993;310.
13. Witanowski M., Sicinska W., Biedrzycka Z., Webb G.A. J. Magn. Reson. A. 109:1994;177.
14. Witanowski M., Sicinska W., Biedrzycka Z., Grabowski Z., Webb G.A. J. Magn. Reson. A. 112:1995;66.
15. Witanowski M., Biedrzycka Z., Sicinska W., Grabowski Z., Webb G.A. J. Magn. Reson. A. 120:1996;148.
16. Witanowski M., Biedrzycka Z., Sicinska W., Grabowski Z. J. Magn. Reson. 131:1998;54.
17. Witanowski M., Biedrzycka Z., Grabowski Z. Magn. Res. Chem. 38:2000;580.
18. Rademacher P., Stolevik R. Acta Chem. Scand. 23:1969;660.
19. Krebs B., Mandt J. Chem. Ber. 108:1975;1130.
20. Vogel A.J. A Textbook of Practical Organic Chemistry. third ed. 1961;Longmans Green, London.
21. M.J. Frisch et al., Gaussian Inc, Pittsburgh, PA, 1995.