Calculation of the vibrational spectra of pyridine betaine

Journal of Molecular Structure

Volumn 381, Issue 1-3, 1996, Pages 157-167

  Szafran, Mirosław ^a   Koput, Jacek ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

Ab initio calculation; Hydrogen bonding; Pyridine betaine; Vibrational spectra

Indexed keywords

EID: 0030608123     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/0022-2860(96)09234-4     Document Type: Article

References (39)

1. [1] R.G. Laughlin, J. Soc. Cosmet. Chem., 32 (1981) 371; Langmuir, 7 (1991) 842 and references cited therein.
2. [1] R.G. Laughlin, J. Soc. Cosmet. Chem., 32 (1981) 371; Langmuir, 7 (1991) 842 and references cited therein.
3. [2] J.G. Weers, J.F. Rathman, F.U. Axe, C.A. Crichlow, L.D. Foland, D.R. Scheuing, R.J. Wiersema and A.G. Zielske, Langmuir, 7 (1991) 854.
4. [3] J. Albers, Ferroelectrics, 78 (1988) 3.
5. [4] S. Haussühl, Z. Kristallogr., Kristallgeom. Kristallphys. Kristallchem., 188 (1989) 311, and references cited therein.
6. [5] G. Schaack, Ferroelectrics, 104 (1990) 147, and references cited therein.
7. [6] X.-M. Chen and T.C.W. Mak, J. Mol. Struct., 221 (1990) 256; 240 (1990) 69.
8. [6] X.-M. Chen and T.C.W. Mak, J. Mol. Struct., 221 (1990) 256; 240 (1990) 69.
9. [7] Z. Dega-Szafran, M. Gdaniec, M. Grundwald-Wyspianska, I. Kowalczyk and M. Szafran, J. Mol. Struct., 322 (1994) 297.
10. [8] Y. Chevalier, Y. Storet, S. Pourchet and P. Le Perchec, Langmuir, 7 (1991) 848, and references cited therein.
11. [9] (a) C.A. Henrick, E. Ritchie and W.C. Taylor, Aust. J. Chem., 20 (1967) 2441.
12. (b) H. Wittmann, E. Ziegler, K. Peters, E.M. Peters and H.G. von Schnering, Monatsh. Chem., 114 (1983) 1097.
13. (c) H. Wittmann, Monatsh. Chem., 123 (1992) 1207.
14. [10] Z. Dega-Szafran, M. Grundwald-Wyspianska and M. Szafran, J. Chem. Res., (1993) 316.
15. [11] M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogie, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, Gaussian 92, Revision B, Gaussian, Inc., Pittsburgh, PA, 1992.
16. [12] J.J.P. Stewart, MOPAC Program package, QCPE, No. 455, version 5.0.
17. [13] C.C.J. Roothaan, Rev. Mod. Phys., 23 (1951) 69.
18. [14] C. Møller and M.S. Plesset, Phys. Rev., 46 (1934) 618.
19. [15] P.C. Hariharan and J.A. Pople, Theor. Chim. Acta, 28 (1973) 213.
20. [16] P. Pulay, in H.F. Schaeffer III (Ed.), Modern Theoretical Chemistry, Vol. 4, Plenum, New York, 1977.
21. [17] B.A. Hess, Jr., L.J. Schaad, P. Čarsky and R. Zahradnik, Chem. Rev., 86 (1986) 907.
22. [18] IUPAC Commission on Molecular Structure on Spectroscopy, Pure Appl. Chem., 50 (1978) 1707.
23. [19] P. Pulay, G. Fogarasi, F. Pang and J.E. Boggs, J. Am. Chem. Soc., 101 (1979) 2550.
24. [20] G. Keresztury and G. Jalsovszky, J. Mol. Struct., 10 (1971) 304.
25. [21] (a) K. KuBulat, Ph. D. Dissertation, University of Florida, 1989.
26. (b) W.B. Person and K. KuBulat, unpublished work.
27. [22] HyperChem. Release 4.5 for Windows, Hypercube Inc., Canada, 1995.
28. [23] E. von Gerichten, Ber., 15 (1882) 1251.
29. [24] X.-M. Chen and T.C.W. Mak, J. Mol. Struct., 221 (1990) 265.
30. [25] T. Głowiak, personal communication.
31. [26] M.A. Palofox, M. Gil and J.L. Nůňz, Appl. Spectrosc., 48 (1994) 27.
32. [27] P.L. Toccalino, K.M. Harmon and J. Harmon, J. Mol. Struct., 189 (1988) 373.
33. [28] W.L. Butler and D.W. Hopkins, Photochem. Photobiol., 12 (1970) 439.
34. [29] W.F. Maddams and M.J. Southon, Spectrochim. Acta Part A, 38 (1982) 459.
35. [30] G. Talsky, Derivative Spectroscopy, VGH, Weinheim, 1994.
36. [31] In the second-derivative spectra, minima have the same wavenumber positions as maxima in the absorption spectra. The relative amplitudes of bands in the second-derivative spectra vary inversely as the square of the half-width of the absorption bands.
37. [32] K.B. Wiberg, V.A. Walters, K.N. Wong and S.D. Colson, J. Phys. Chem., 88 (1984) 6067.
38. [33] A. Destexhe, J. Smets, L. Adamowicz and G. Maes, J. Phys. Chem., 98 (1994) 1506.
39. [34] M.J. Nowak, A. Leś and L. Adamowicz, Trends in Physical Chemistry, Vol. 4, (1995) pp. 137-168.