X-Ray, MP2 and DFT studies of the structure and vibrational spectra of homarinium chloride

Journal of Molecular Structure

Volumn 700, Issue 1-3, 2004, Pages 109-125

  Szafran, M ^a   Koput, J ^a   Dega Szafran, Z ^a   Katrusiak, A ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

B3LYP and MP2 calculations; Electrostatic interactions; FT IR and Raman spectra; Hydrogen bond; X ray diffraction

Indexed keywords

BETAINE DERIVATIVE; N METHYL 2 PYRIDINIUM CARBOXY CHLORIDE; UNCLASSIFIED DRUG;

ANALYTIC METHOD; CARBON NUCLEAR MAGNETIC RESONANCE; CONFERENCE PAPER; CONFORMATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DRUG STRUCTURE; HYDROGEN BOND; INFRARED SPECTROSCOPY; MOLECULE; PROTON NUCLEAR MAGNETIC RESONANCE; PROTON TRANSPORT; RAMAN SPECTROMETRY; STRUCTURE ANALYSIS; VIBRATION; X RAY DIFFRACTION;

EID: 3142719689     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2003.12.055     Document Type: Conference Paper

References (55)

1. Schaack G. Ferroelectrics. 104:2000;147. and reference cited therein
2. Dega-Szafran Z., Dulewicz E., Szafran M. Magn. Res. Chem. 38:2000;43
3. Rudert R., Schultz B., Reck G., Vollhardt D., Kriwanek J. Acta Crystallogr. B56:2000;124
4. Szafran M., Kowalczyk I., Katrusiak A., Dega-Szafran Z. J. Mol. Struct. 651-653:2003;621
5. Szafran M., Kowalczyk I., Barczyński P. Israel. J. Chem. 39:1999;253
6. Godzisz D., Ilczyszyn M.M., Ilczyszyn M. J. Mol. Struct. 606:2002;123
7. Domingo X. Lomax E.G. Amphoteric Surfactants. vol. 59:1995;75 Marcel Dekker, New York. and reference cited therein
8. Beilstein Handbuch der Organischen Chemie, Springer-Verlag, Berlin 1979 22(1), E III/IV, 463.
9. Beilstein Handbuch der Organischen Chemie, Springer-Verlag, Berlin 1979 22(1), E III/IV, 330.
10. Florkin M., Stotz E.H. Comprehensive Biochemistry. 1965;224 Elsevier, Amsterdam
11. Cannon J.R., Edmonds J.S., Francesconi K.A., Raston C.L., Saunders J.B., White A.H. Aust. J. Chem. 34:1981;787
12. Brodzicki S. Kosmos (Warsaw). 16A:1968;431
13. Kosover E.M., Patton J.W. J. Org. Chem. 26:1961;1318
14. Haake P., Mantecon J. J. Am. Chem. Soc. 86:1964;5230
15. Szafran M., Dega-Szafran Z., Grundwald-Wyspiańska M., Barczyński P., Pankowski M. Polish. J. Chem. 76:2002;1195
16. Szafran M., Koput J. J. Mol. Struct. 381:1996;157
17. Szafran M., Koput J., Baran J., Glowiak T. J. Mol. Struct. 436-437:1997;123
18. Szafran M., Koput J., Dega-Szafran Z., Kwiatkowski J.S. Vibrational Spectr. 23:2000;1
19. Szafran M., Koput J., Dega-Szafran Z., Pankowski M. J. Mol. Struct. 614:2002;97
20. Szafran M., Koput J., Dega-Szafran Z., Katrusiak A., Pankowski M., Stobiecka K. Chem. Phys. 289:2003;201
21. Sheldrick G.M. SHELXS-97. Program for Solution Crystal Structure. 1997;University of Göttingen, Göttingen
22. Sheldrick G.M. SHELXL-97. Program for Solution Crystal Structure Refinement. 1997;University of Göttingen, Göttingen
23. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, A.J. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Revision A 6, Gaussian, Inc., Pittsburg PA, 1998.
24. Møller C., Plesset M.S. Phys. Rev. 46:1934;618
25. Becke A.D. J. Chem. Phys. 98:1994;5648
26. Stephens P.J., Devlin F.J., Chabalowski C.F., Frisch M.J. J. Phys. Chem. 98:1994;11623
27. Dunning T.J. Jr. J. Chem. Phys. 90:1989;1007
28. Hehre W.J., Random L., Schleyer P.R., Pople J.A. Ab Initio Molecular Orbital Theory. 1989;Wiley, New York
29. IUPAC Commission on Molecular Structure on Spectroscopy. Pure Appl. Chem. 50:1978;1707
30. Pulay P., Fogarasi G., Pang F., Boggs J.E. J. Am. Chem. Soc. 101:1979;2550
31. Keresztury G., Jalsovszky G. J. Mol. Struct. 10:1971;304
32. K. KuBulat, PhD Dissertation, University of Florida, Gainesville, Fl, USA, 1989.
33. W.B. Person, K. KuBulat, personal communication, 1989.
34. Hadži D. Theoretical Treatment of Hydrogen Bonding. 1977;Wiley, Chichester
35. 1H NMR Spectra, C.J. Pouchert, J. Behnhe (eds), (1993) 317B.
36. Batterham T.J. NMR Spectra of Simple Heterocycles. 1973;Wiley, New York
37. van deWeijer P., Mohan C. Org. Magn. Reson. 9:1977;53
38. Katritzky A.R., Dega-Szafran Z. Magn. Reson. Chem. 27:1989;1090
39. Liesch J.M., Millington D.S., Pandey R.C., Rinehart K.L. Jr. J. Am. Chem. Soc. 98:1976;8237
40. Lepoivre J.A., Dommisse R.A., Alderweireldt F.C. Org. Magn. Reson. 7:1975;422
41. Pretsch E., Buhlmann P., Affolter C. Structure Determination of Organic Compounds, Tables of Spectral Data. third ed. 2000;Springer, Berlin
42. Boulton A.J., McKillop A. Katritzky A.R., Rees C.W. Comprehensive Heterocyclic Chemistry. Part 2A. vol. 2:1984;1 Pergamon Press, Oxford
43. Bratos S., Ratajczak H., Viot P. Dore J.C., Teixeire J. Hydrogen Bonded Liquids. 1991;221 Kluwer Academic Publishers, Dordrecht. and references cited therein
44. Ratajczak H., Orville-Thomas W.J. Molecular Interactions. vol. I:1980;York Wiley, New York
45. Bratos S., Hadzi D. J. Chem. Phys. 27:1957;991
46. Jacox M.E. J. Phys. Chem. Ref. Data. 3:1994;. A.C.S.; A.I.P.; N.S.D.S. and references therein
47. Person W.B., Szczepaniak K., Szczesniak M.M., Del Bene J.G. Fausto R. Recent Experimental and Computational Advances in Molecular Spectroscopy. NATO ASI Series. 1993;141-169 Kluwert, Dordrecht
48. Dubis A.T., Grabowski S.J., Romanowska D.B., Misiaczek T., Leszczynski J. J. Phys. Chem. A106:2002;10613
49. Tarakeshwar P., Manogaran S. J. Mol. Struct. (Theochem). 417:1997;255
50. Scott A.P., Radom L. J. Phys. Chem. 100:1996;16502
51. Alcolea Palafox M., Rastogi V.K. Spectrochim. Acta A. 58:2002;411
52. Szczepaniak K., Szczesniak M.M., Person W.B. J. Phys. Chem. A. 104:2000;3852
53. Novak A. Struct. Bond. 18:1974;257
54. Les A., Adamowicz L., Nowak M.J., Lapinski L. Spectrochim. Acta. 48A:1992;1385
55. Michalska D., Zierkiewicz W., Bieńko D.C., Wojciechowski W., Zeegers-Huyskens T. J. Phys. Chem. A. 105:2001;8734