NMR of terminal oxygen: 17 - Ab initio IGLO study of the high shielding of O (and C, N) in linear heteronuclear π-systems

Magnetic Resonance in Chemistry

Volumn 34, Issue 4, 1996, Pages 283-288

  Dahn, Hans ^a   Péchy, Peter ^a,b   Carrupt, Pierre Alain ^a  

^a UNIVERSITY OF LAUSANNE   (Switzerland)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

17; Ab initio calculations; Acyl cations; Isocyanates; Linear systems; NO2+; NO+; O NMR; Shielding anisotropy

Indexed keywords

ATOMS; ETHYLENE; MOLECULES; NITROGEN OXIDES; OXYGEN; SHIELDING;

AB INITIO; AB INITIO CALCULATIONS; ACYL CATION; CLASSICAL MESS; ISOCYANATE; LINEAR Π-SYSTEM; NO+; NO2+; O NMR; SHIELDING ANISOTROPY;

ANISOTROPY;

EID: 0030531235     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-458X(199604)34:4<283::AID-OMR876>3.0.CO;2-4     Document Type: Article

References (40)

1. H. Dahn, V. V. Toan and P. Péchy, Magn. Reson. Chem. 33, 686 (1995).
2. J. A. Pople, Proc. R. Soc. London, Ser. A 239, 541 (1957).
3. A. J. Beeler, A. M. Orendt, D. M. Grant, P. W. Cutts, J. Michl, K. W. Zilm, J. W. Downing, J. C. Facelli, M. S. Schindler and W. Kutzelnigg, J. Am. Chem. Soc. 106, 7672 (1984).
4. J. Mason, in Nuclear Magnetic Shielding and Molecular Structure, edited by J. A. Tossell, p. 449. Kluwer, Dordrecht (1993).
5. 17O NMR Spectroscopy in Organic Chemistry. CRC Press, Boca Raton FL (1990).
6. S. Berger, S. Braun and H.-O. Kalinowski, NMR-Spektroskopie von Nichtmetallen, Vol. 1. Georg Thieme, Stuttgart (1992).
7. H.-O. Kalinowski, S. Berger and S. Braun, Carbon-13 NMR Spectroscopy. Wiley, Chichester (1988).
8. S. Berger, S. Braun and H.-O. Kalinowski, NMR-Spektroskopie von Nichtmetallen, Vol. 2. Georg Thieme, Stuttgart (1992).
9. M. Witanowski, L. Stefaniak and G. A. Webb, in Annu. Rep. NMR Spectrosc., edited by G. A. Webb, Vol. 25 (1993); Vol. 18 (1986).
10. M. Witanowski, L. Stefaniak and G. A. Webb, in Annu. Rep. NMR Spectrosc., edited by G. A. Webb, Vol. 25 (1993); Vol. 18 (1986).
11. 10. H. Dahn, P. Péchy and R. Flögel, Helv. Chim. Acta 77, 306 (1994).
12. D.W. Boykin, Spectrosc. Lett. 23, 1133 (1990).
13. H. Dahn, P. Péchy, V. V. Toan and P.-A. Carrupt, Magn. Reson. Chem. 33, 273 (1995).
14. N. Arumugam, P. Manisankar, S. Sivasubramanian and D. A. Wilson, Org. Magn. Reson. 22, 592 (1984).
15. R. A. Ogg and J. D. Ray, J. Chem. Phys. 25, 1285 (1956).
16. C. J. Jameson and J. Mason, in Multinuclear NMR, edited by J. Mason, p. 51. Plenum Press, New York (1987).
17. R. G. Barnes and W. V. Smith, Phys. Rev. 93, 95 (1954).
18. M. Schindler and W. Kutzelnigg, Mol. Phys. 48, 781 (1983).
19. W. Kutzelnigg, U. Fleischer and M. Schindler, in NMR Basic Principles and Progress, edited by P. Diehl, E. Fluck, H. Günther and R. Kosfeld, Vol. 23, p. 165. Springer, Berlin (1990).
20. R. E. Wasylishen, S. Mooibroek and J. B. Macdonald, J. Chem. Phys. 81, 1057 (1984).
21. G. A. Olah, A. K. Berrier and G. K. S. Prakash, J. Am. Chem. Soc. 104, 2373 (1982).
22. D. W. Boykin, J. Chem. Res. (S) 338 (1987).
23. L.-O. Andersson and J. Mason, J. Chem. Soc., Dalton Trans. 202 (1974).
24. M. Christi, J. P. Warren, B. L. Hawkins and J. D. Roberts, J. Am. Chem. Soc. 95, 4392 (1973).
25. (a) J. B. Grutzner, in Recent Advances in Organic NMR Spectroscopy, edited by J. B. Lambert and R. Rittner, p. 28. Norell Press, Landisville, NJ (1987);
26. (b) R. D. Curtis, M. J. Schriver and R. E. Wasylishen, J. Am. Chem. Soc. 113, 1493 (1991);
27. see also R. M. Dickson, M. S. McKinnon, J. F. Britten and R. E. Wasylishen, Can. J. Chem. 65, 941 (1987).
28. G. Malli and S. Fraga, Theor. Chim. Acta 5, 275 (1966); G. Malli and C. Froese, Int. J. Quantum Chem., Suppl. 1, 95 (1967).
29. G. Malli and S. Fraga, Theor. Chim. Acta 5, 275 (1966); G. Malli and C. Froese, Int. J. Quantum Chem., Suppl. 1, 95 (1967).
30. U. Fleischer, Bochum, personal communication.
31. J. Mason, Org. Magn. Reson. 10, 188 (1977).
32. T. M. Duncan, A Compilation of Chemical Shift Anisotropies. Farragut Press, Chicago (1990).
33. M. A. McAllister and T. T. Tidwell, J. Chem. Soc., Perkin Trans. 2 2239 (1994).
34. P.-A. Carrupt and H. Dahn, unpublished results.
35. H. Kessler and D. Leibfritz, Tetrahedron 26, 1805 (1970); M. S. Gordon and H. Fischer, J. Am. Chem. Soc. 90, 2471 (1968); H. Kessler, Angew. Chem. 82, 237 (1970).
36. H. Kessler and D. Leibfritz, Tetrahedron 26, 1805 (1970); M. S. Gordon and H. Fischer, J. Am. Chem. Soc. 90, 2471 (1968); H. Kessler, Angew. Chem. 82, 237 (1970).
37. H. Kessler and D. Leibfritz, Tetrahedron 26, 1805 (1970); M. S. Gordon and H. Fischer, J. Am. Chem. Soc. 90, 2471 (1968); H. Kessler, Angew. Chem. 82, 237 (1970).
38. C. J. Groombridge, L. F. Larkworthy and J. Mason, Inorg. Chem. 32, 379 (1993).
39. Org. Synth. 62, 36 (1984).
40. See also G. Cerioni, A. Plumitallo, J. Frey and Z. Rappoport, Magn. Reson. Chem. 33, 669 (1995).