Estimation of the total range of 1JCC couplings in heterocyclic compounds: Pyridines and their N-oxides, the experimental and DFT studies

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 56, Issue 11, 2000, Pages 2079-2090

  Kamienska Trela K ^a   Kania, L ^a   Bernatowicz, P ^a   Bechcicka, M ^a   Kaczmarek, L ^b   Wojcik J ^c  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Poland)

^b INDUSTRIAL CHEMISTRY RESEARCH INSTITUTE   (Poland)

^c INSTITUTE OF BIOCHEMISTRY AND BIOPHYSICS   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBONS; CHEMICAL BONDS; ISOMERS; MOLECULAR STRUCTURE;

FERMI CONTACT; PYRIDINE;

NITROGEN COMPOUNDS;

AMINE OXIDE; PYRIDINIUM DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTROCHEMISTRY; SIGNAL PROCESSING; SPECTROSCOPY;

CYCLIC N-OXIDES; ELECTROCHEMISTRY; MOLECULAR STRUCTURE; PYRIDINIUM COMPOUNDS; SIGNAL PROCESSING, COMPUTER-ASSISTED; SPECTRUM ANALYSIS;

EID: 0034287489     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1386-1425(00)00250-X     Document Type: Article

References (46)

1. Kamieńska-Trela K., Kania L., Kaczmarek L. J. Chem. Soc. Perkin Trans. 2:1995;1617.
2. Kamieńska-Trela K., Kania L., Kaczmarek L. J. Mol. Struct. 347:1995;467.
3. Peczyńska-Czoch W., Pognan F., Kaczmarek L., Boratyński J. J. Med. Chem. 37:1994;3503.
4. Dabrowski A., Kamieńska-Trela K., Wójcik J. Spectrochim. Acta A. 56:2000;91.
5. (a) C.D. Johnson, Pyridines and their benzo derivatives: structure, in: A.R Katrizky, Ch.W. Rees (Editors-in-Chief), A.J. Boulton, A. McKillop (volume editors); Comprehensive Heterocyclic Chemistry, vol. 2, Pergamon Press, Oxford, 1984, p. 1;
6. (b) C.D. Johnson, Pyridines and their benzo derivatives: structure, in: A.R Katrizky, Ch.W. Rees, E.F.V. Scriven (Editors-in-Chief), A. McKillop (volume editor); Comprehensive Heterocyclic Chemistry II, vol. 5, Pergamon, Oxford, 1996, p. 99.
7. Witanowski M., Stefaniak L., Webb G.A. Nitrogen NMR. Webb G.A Annual Reports on NMR Spectroscopy. 25:1993;1 Academic Press.
8. Anet F.A.L., Yavari I. J. Org. Chem. 41:1976;3589.
9. Yavari I., Roberts J.D. Org. Magn. Reson. 12:1979;87.
10. Stefaniak L., Witanowski M., Webb G.A. Bull. Acad. Pol. Chim. 30:1983;1.
11. Barchiesi E., Bradamante S., Carfagna C., Ferraccioli F., Pagani G.A. J. Chem. Soc. Perkin Trans. 2:1987;1009.
12. Brycki B., Nowak-Wydra B., Szafran M. Magn. Reson. Chem. 26:1988;303.
13. Szafran M., Brycki B., Dega-Szafran Z., Nowak-Wydra B. J. Chem. Soc. Perkin Trans. 2:1991;1161.
14. Rasala D., Gawinecki R. Bull. Soc. Chim. Fr. 128:1991;201.
15. Ban-Oganowska H. Magn. Reson. Chem. 31:1993;1092.
16. Matsumoto K., Ciobanu M., Uchida T., Machiguchi T. Heterocycles. 46:1997;645.
17. Kamieńska-Trela K. Webb G.A Annual Reports on NMR Spectroscopy. 30:1995;131 Academic Press.
18. Kamieńska-Trela K. Buncel E., Jones J.R. Isotopes in the Physical and Biomedical Sciences 2. 1991;297 Elsevier, Amsterdam.
19. Krivdin L.B., Kalabin G.A. Emsley J.W., Feeney J., Sutcliffe L.H. Progress in NMR Spectroscopy, vol. 21. 1989;293.
20. A.Yu. Denisov, W.I. Mamatiuk, O.P. Szkurko, Khim. Geterotsikl. Soedin. (1985) 1383.
21. A.Yu. Denisov, W.I. Mamatiuk, O.P. Szkurko, Khim. Geterotsikl. Soedin. (1988) 1243.
22. Maple S.R., Allerhand A. J. Am. Chem. Soc. 109:1987;56.
23. Wray V., Ernst L., Lund T., Jakobsen H.J. J. Magn. Reson. 40:1980;55.
24. Kamieńska-Trela K., Dabrowski A., Januszewski H. Spectrochim. Acta. 49A:1993;1613.
25. McWeeny R. Coulson's Valence. 1979;163, 166 Oxford University Press, London.
26. (a) V.G. Malkin, O.L. Malkina, D.R. Salahub, Chem. Phys. Lett. 221 (1994) 91;
27. (b) A. St-Amant, D.R. Salahub, Chem. Phys. Lett. 169 (1990) 387;
28. (c) D.R. Salahub, R. Fournier, P. Mlynarski, L. Papai, A. St-Amant, J. Ushio, in: J. Labanowski, J. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991;
29. (d) V.G. Malkin, O.L. Malkina, L.A. Eriksson, D.R. Salahub, Modern Density Functional Theory: A Tool for Chemistry, in: P. Politzer, J.M. Seminario (eds.), Theoretical and Computational Chemistry, vol. 2, Elsevier, Amsterdam, 1995, pp. 273-347.
30. Landoldt-Börnstein, Numerical data and functional relationships in science and technology, in: K.-H. Hellwege, A.M. Hellwege (Eds.), Structure Data of Free Polyatomic Molecules, Group II, vol. 7, Springer, Berlin, 1979.
31. Bauer W., Winchester W.R., von R. Schleyer P. Organometallics. 6:1987;2371.
32. Bauer W., Griesinger C. J. Am. Chem. Soc. 115:1993;10871.
33. Kamieńska-Trela K., Biedrzycka Z., Machinek R., Knieriem B., Lüttke W. Org. Magn. Reson. 22:1984;317.
34. Kamieńska-Trela K., Biedrzycka Z., Dabrowski A. Magn. Reson. Chem. 29:1991;1216.
35. Kamieńska-Trela K., Kania L., Schilf W., Balova I. Spectrochim. Acta A. 55:1999;817.
36. Häser M., Ahlrichs R., Baron H.P., Weis P., Horn H. Theor. Chim. Acta. 83:1992;455.
37. Ahlrichs R., Bär M., Häser M., Horn H., Kölmel C. Chem. Phys. Lett. 162:1989;165.
38. Becke A.D. Can. J. Chem. 88:1988;1052.
39. Becke A.D. Phys. Rev. A. 38:1988;3098.
40. Perdew J.P. Phys. Rev. Lett. 55:1985;1665.
41. Perdew J.P. Phys. Rev. B. 33:1986;8822.
42. Perdew J.P. Phys. Rev. B. 34:1986;7406.
43. Perdew J.P., Wang Y. Phys. Rev. B. 33:1986;8800.
44. W. Kutzelnigg, U. Fleischer, M. Schindler, NMR - Basic Principles and Progress, vol. 23, Springer, Berlin, 1990, p. 165.
45. Ochiai E. J. Org. Chem. 18:1953;534.
46. E. Ochiai (Ed.), Aromatic amine oxides: The Chemistry of Heterocyclic Compounds, vol. 14 (2), Elsevier, 1967.