X-ray, FTIR and quantum chemical studies of short and asymmetric hydrogen bonds in bis(2,6-dimethylpyridine-N-oxide) sulphate [2,6-(CH3)2C5H3N+-OH]2[SO4/2-]

Journal of Molecular Structure

Volumn 416, Issue 1-3, 1997, Pages 81-90

  Szafran, Mirosław ^a   Tykarska, Ewa ^a   Dega Szafran, Zofia ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

Bis(2,6 dimethylpyridine N oxide) sulphate; FTIR spectroscopy; Hydrogen bonds; Quantum chemical studies; X Ray studies

Indexed keywords

EID: 0030810095     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(97)00039-2     Document Type: Article

References (29)

1. S. Krzywda, M. Jaskólski, M. Gdaniec, Z. Dega-Szafran, M. Grundwald-Wyspiańska, M. Szafran, Z. Dauter, G. Davies, J. Mol. Struct. 375 (1996) 197, and references cited therein.
2. C.W. Hand, H.L. Blewitt, Acid-Base Chemistry, Macmillan, New York, 1986.
3. J. Pecaut, Y. Le Fur, R. Masse, Acta Crystallogr., Sect. B 49 (1993) 535, and references cited therein.
4. R.D. Rogers, C.B. Bauer, J. Chem. Crystall. 24 (1994) 285.
5. DATARED, User's Manual, Appendix 1, KUMA Diffraction, Wrocław, Poland, 1989.
6. G.M. Sheldrick, SHELXS 86, Program for the Solution of Crystal Structures, University of Göttingen, Germany, 1986.
7. G.M. Sheldrick, SHELX 76, Program for Crystal Structure Determination, University of Cambridge, UK, 1976.
8. International Tables for X-Ray Crystallography, vol. IV, Kynoch Press, Birmingham, 1974.
9. J.J.P. Stewart, J. Comput. Chem. 10 (1989) 221.
10. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
11. M.J.S. Dewar, C. Jie, J. Yu, Tetrahedron 49 (1992) 5003.
12. AMPAC 5.0, User's Manual, Semichem, Shawnee, KS 66216, USA, 1994.
13. 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, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, 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, J.A. Pople, GAUSSIAN 94, Revision C.3, Gaussian, Inc., Pittsburgh, PA, 1995.
14. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
15. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
16. J. Baran, Z. Dega-Szafran, M. Jaskólski, M.K. Marchewka, H. Ratajczak, M. Szafran, J. Mol. Struct. in press.
17. O. Snerling, C.J. Nielsen, L. Nygaard, E.J. Pedersen, G.O. Sørensen, J. Mol. Struct. 27 (1975) 205.
18. J.F. Chiang, J. Chem. Phys. 61 (1974) 1280.
19. G.O. Sørensen, A. Tang-Pedersen, E.J. Pedersen, J. Mol. Struct. 101 (1983) 263.
20. J.D. Dunitz, X-Ray Analysis and the Structure of Organic Molecules, Cornell University Press, Ithaca, NY, 1979, p. 359.
21. M. Szafran, J. Mol. Struct. 381 (1996) 39.
22. A.J. Barnes, T.R. Beech, Z. Mielke, J. Chem. Soc., Faraday Trans. 280 (1984) 455.
23. S. Bratos, J. Lascombe, A. Novak, in: H. Ratajczak, W.J. Orville-Thomas (Eds.), Molecular Interactions, vol. 1, Wiley, Chichester, 1980, p. 301.
24. M. Szafran, Z. Dega-Szafran, J. Mol. Struct. 321 (1994) 57.
25. I. Majerz, Z. Malarski, T. Lis, J. Mol. Struct. 240 (1990) 47.
26. K. Unterderweide, B. Engelen, K. Boldt, J. Mol. Struct. 322 (1994) 233.
27. E.M. Arnett, B. Chawla, N.J. Hornung, J. Sol. Chem. 6 (1977) 781.
28. B. Brycki, M. Szafran, J. Mol. Struct. 239 (1990) 1.
29. M. Szafran, Bull. Acad. Polon. Sci., Ser. Sci. Chim. 11 (1963) 169.