Influence of phosphorus substituents and double bond configuration on the nitrogen chemical shifts of bis(imino)phosphoranes: An experimental and quantum chemical study

Magnetic Resonance in Chemistry

Volumn 34, Issue 10, 1996, Pages 799-806

  Gudat, D ^a   Niecke, E ^a   Ruban, A ^a   Von Der Gonna V ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

15N NMR; 31P, 15N heteronuclear shift correlation; GIAO chemical shift calculations; NMR; Phosphorus nitrogen compounds

Indexed keywords

CHEMICAL BONDS; CHEMICAL SHIFT; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY;

15N NMR; 31P, 15N HETERONUCLEAR SHIFT CORRELATION; DOUBLE BONDS; GIAO CHEMICAL SHIFT CALCULATION; HETERONUCLEAR; MODEL COMPOUND; NMR SPECTRUM; PHOSPHORANES; PHOSPHORUS-NITROGEN COMPOUND; QUANTUM CHEMICAL STUDIES;

NITROGEN COMPOUNDS;

EID: 0030521223     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-458X(199610)34:10<799::AID-OMR974>3.0.CO;2-0     Document Type: Article

References (32)

1. (a) W. W. Butcher and F. H. Westheimer, J. Am. Chem. Soc. 77, 2420 (1955);
2. (b) D. W. C. Barnard, C. A. Bunton, D. R. Llewellyn, K. G. Oldham, B. L. Silver and C. A. Vernon, Chem. Ind. (London) 760 (1955).
3. M. Meisel, in Multiple Bonds and Low Coordination Chemistry in Phosphorus Chemistry, edited by M. Regitz and O. Scherer, pp. 415ff. Georg Thieme, Stuttgart (1990), and references cited therein.
4. E. Niecke and D. Gudat, in Multiple Bonds and Low Coordination Chemistry in Phosphorus Chemistry, edited by M. Regitz and O. Scherer, pp. 392ff. Georg Thieme, Stuttgart (1990), and references cited therein.
5. G. Fink and V. Möhring, Stud. Surf. Sci. Catal. (Catal. Polym. Olefins) 25, 231 (1986).
6. W. W. Schoeller, in Multiple Bonds and Low Coordination Chemistry in Phosphorus Chemistry, edited by M. Regitz and O. Scherer, pp. 5ff. Georg Thieme, Stuttgart (1990), and references cited therein.
7. GIAO-SCF method: (a) K. Wolinski, J. F. Hinton and P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990);
8. (b) P. Pulay, Theor. Chim. Acta 50, 299 (1979); for a review on applications of chemical shift calculations, see
9. (c) W. Kutzelnigg, U. Fleischer and M. Schindler, in NMR Basic Principles and Progress, edited by P. Diehl, E. Fluck, and R Kosfeld, pp. 165ff. Springer, Berlin (1990).
10. E. Niecke, V. von der Gönna and M. Nieger, Chem. Ber. 123, 2329 (1990).
11. E. Niecke and V. von der Gönna, M. Nieger, submitted for publication.
12. A. Ruban, M. Nieger and E. Niecke, Angew. Chem , Int. Ed. Engl. 32, 1419 (1993).
13. D. Gudat, Magn. Reson. Chem. 31, 925 (1993).
14. D. Gudat, M. Link and G. Schröder, Magn. Reson. Chem. 33, 59 (1995).
15. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian 94, Revison B.3. Gaussian, Pittsburgh, PA (1995).
16. M. Nieger and E. Niecke, unpublished results.
17. C. J. Jameson, A. K. Jameson and P. M. Burrell, J. Chem. Phys. 73, 6013 (1980).
18. C. J. Jameson, A. K. Jameson, D. Oppusunggu, S. Wille, P. M. Burrell and J. Mason, J. Chem. Phys. 74, 81 (1981).
19. B. Wrackmeyer, E. Kupce, G. Kehr and J. Schiller, Magn. Reson. Chem. 30, 304 (1992).
20. V. M. S. Gil and W. von Philipsborn, Magn. Reson. Chem. 27, 409 (1989).
21. K. R. Dixon, in Multinuclear NMR, edited by J. Mason, pp. 369ff. Plenum Press, New York (1987).
22. G. A. Webb, M. Witanowski and L Stefaniak, Annu. Rep. NMR Spectrosc. 11B, 1 (1981); 18, 1 (1986).
23. G. A. Webb, M. Witanowski and L Stefaniak, Annu. Rep. NMR Spectrosc. 11B, 1 (1981); 18, 1 (1986).
24. S. Pohl, E. Niecke and B. Krebs, Angew. Chem., Int. Ed. Engl. 14, 261 (1975).
25. R. J. Boyd and S. L. Boyd, J. Am. Chem. Soc. 114, 1652 (1992).
26. D. Gudat, unpublished results.
27. J. P. Foster and F. Weinhold, J. Am. Chem. Soc. 102, 721 (1980); A. E. Reed and F. Weinhold, J. Chem. Phys. 83, 1736 (1985).
28. J. P. Foster and F. Weinhold, J. Am. Chem. Soc. 102, 721 (1980); A. E. Reed and F. Weinhold, J. Chem. Phys. 83, 1736 (1985).
29. N. F. Ramsey, Phys. Rev. 78, 699 (1950); 86, 243 (1952).
30. N. F. Ramsey, Phys. Rev. 78, 699 (1950); 86, 243 (1952).
31. J. Gauss and J. F. Stanton, J. Chem. Phys. 104, 2574 (1996).
32. D. Gudat, W. Hoffbauer, E. Niecke, W. W. Schoeller, U. Fleischer and W. Kutzelnigg, J. Am. Chem. Soc. 116, 7325 (1994).