Structure of 1-methylpyridinium-4-carboxylate monohydrate studied by X-ray, FT-IR, Raman, NMR and ab initio methods

Journal of Molecular Structure

Volumn 844-845, Issue , 2007, Pages 140-156

  Szafran, M ^a   Bartoszak Adamska, E ^a   Koput, J ^a   Dega Szafran, Z ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

1 Methylpyridinium 4 carboxylate monohydrate; B3LYP and MP2 calculations; Electrostatic interactions; FT IR; Hydrogen bonds; Raman and NMR spectra; X ray diffraction

Indexed keywords

COULOMB INTERACTIONS; CRYSTAL STRUCTURE; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROGEN BONDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; X RAY DIFFRACTION;

CRYSTALLOGRAPHIC CENTRES; MOLECULAR GEOMETRY; WATER MOLECULES; X-RAY DATA;

ORGANIC COMPOUNDS;

EID: 35348883365     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2007.04.022     Document Type: Article

References (49)

1. Beilstein, 22(1), E III/IV, p. 330, 462.
2. In: Florkin M., and Stotz E.H. (Eds). Comprehensive Biochemistry (1965), Elsevier Publishing Company, Amsterdam 224
3. Cannon J.R., Edmonds J.S., Francesconi K.A., Raston C.L., Saunders J.B., Skelton B.W., and White A.H. Aust. J. Chem. 34 (1981) 787
4. Szafran M., Koput J., Dega-Szafran Z., and Pankowski M. J. Mol. Struct. 614 (2002) 97
5. Szafran M., Koput J., Dega-Szafran Z., Katrusiak A., Pankowski M., and Stobiecka K. Chem. Phys. 289 (2003) 201
6. M. Szafran, A. Katrusiak, J. Koput, Z. Dega-Szafran, J. Mol. Struct. in press, doi:10.1016/j.molstruc.2007.01.003.
7. Szafran M., Koput J., Dega-Szafran Z., and Katrusiak A. J. Mol. Struct. 700 (2004) 109
8. Szafran M., Koput J., Dega-Szafran Z., and Katrusiak A. J. Mol. Struct. 797 (2006) 66
9. Kosower E.M., and Patton J.W. J. Org. Chem. 26 (1961) 1318
10. CrystalAlis CCD, Oxford Diffraction, Oxford, UK, 2004.
11. J. Cosier, A.M. Glazer, J. Appl. Crystallogr. 19 (1986) 105. Operating Manual for the Cryostream Cooler, version 3.1A, October 1992.
12. CrystalAlis RED, Oxford Diffraction, Oxford, UK, 2007.
13. Sheldrick G.M. SHELXS-97, Program for Solution Crystal Structure (1997), University of Göttingen, Germany
14. Sheldrick G.M. SHELXL-97, Program for Crystal Structure and Refinement (1997), University of Göttingen, Germany
15. C.K. Johnson, ORTEPII. Report ORNL-5138, Oak Ridge National Laboratory, Tennessee, USA, 1976.
16. Stereochemical Workstation Operation Manual, Release 3.4, Siemens Analytical X-ray Instruments INC. Madison, 1989.
17. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, GAUSSIAN 03, Revision B.05, Gaussian, Inc., Pittsburgh PA, 2003.
18. Becke A.D. J. Chem. Phys. 98 (1994) 5648
19. Stephens P.J., Devlin F.J., Chabalowski C.F., and Frisch M.J. J. Phys. Chem. 98 (1994) 11623
20. Møller C., and Plesset M.S. Phys. Rev. 46 (1934) 618
21. Dunning Jr. T.J. J. Chem. Phys. 90 (1989) 1007
22. Hehre W.J., Random L., Schleyer P.v.R., and Pople J.A. Ab Initio Molecular Orbital Theory (1989), Wiley, New York
23. IUPAC Commission on Molecular Structure on Spectroscopy, Pure Appl. Chem. 50 (1978) 1707.
24. Pulay P., Fogarasi G., Pang F., and Boggs J.E. J. Am. Chem. Soc. 101 (1979) 2550
25. Keresztury G., and Jalsovszky G. J. Mol. Struct. 10 (1971) 304
26. K. KuBulat, Ph.D. Dissertation, University of Florida, Gainesville, FL, USA, 1989.
27. W.B. Person, K. KuBulat, personal communication, 1989.
28. In: Hadži D. (Ed). Theoretical Treatment of Hydrogen Bonding (1977), Wiley, Chichester
29. The Aldrich Library of FTIR spectra, Edition II, 1997 by Sigma-Aldrich Co. USA, p. 3785 B.
30. Szafran M., Koput J., Baran J., and Głowiak T. J. Mol. Struct. 436-437 (1997) 123
31. Szafran M., Koput J., Dega-Szafran Z., and Kwiatkowski J.S. Vibrational Spectr. 23 (2000) 1
32. Bratos S., Ratajczak H., and Viot P. In: Dore J.C., and Teixeire J. (Eds). Hydrogen Bonded Liquids (1991), Kluwer Academic Publishers pp. 221 and references cited therein
33. In: Ratajczak H., and Orville-Thomas W.J. (Eds). Molecular Interactions vol. 1 (1980), Wiley, New York
34. Bratos S., and Hadzi D. J. Chem. Phys. 27 (1957) 991
35. Jacox M.E. J. Phys. Chem. Ref. Data (1994) No 3, A.C.S.; A.I.P.; N.S.D.S. and references therein
36. Person W.B., Szczepaniak K., Szczesniak M.M., and Del Bene J.G. Recent experimental and computational advances in molecular spectroscopy. In: Fausto R. (Ed). NATO ASI Series (1993), Kluwert, Dordrecht 141-169
37. Pulay P., Zhou X., and Fogarasi G. In: Fausto R. (Ed). Recent Experimental and Computational Advances in Molecular Spectroscopy (1993), Kluver Academic, Netherlands 88-111
38. M. Alcolea Palafox, Recent Res. Dev. Phys. Chem., Transworld Research Network, Trivandrum, India, vol. 2, 1998, pp. 213-232.
39. Scott A.P., and Radom L. J. Phys. Chem. 100 (1996) 16502
40. Alcolea Palafox M., and Rastogi V.K. Spectrochim. Acta A 58 (2002) 411
41. Szczepaniak K., Szczesniak M.M., and Person W.B. J. Phys. Chem. A 104 (2000) 3852
42. Szczepaniak K., Person W.B., and Hadži D. J. Phys. Chem. A 109 (2005) 6710
43. Alcolea Palafox M., Gill M., Nunez N.J., Rastogi V.K., Mittal L., and Sharma R. Int. J. Quantum Chem. 103 (2005) 394
44. Binev Y.I., Georgieva M.K., and Daskalova L.I. Spectrochim Acta A 60 (2004) 2601
45. Dichfield R. Mol. Phys. 27 (1974) 789
46. Forsyth D.A., and Sebag A.B. J. Am. Chem. Soc. 119 (1997) 9483
47. Ośmiałowski B., Kolehmainen E., and Gawinecki R. Magn. Res. Chem. 39 (2001) 334
48. Pretsch E., Bu{combining double acute accent}hlmann P., and Affolter C. Structure Determination of Organic Compounds, Tables of Spectral Data (2000), Springer-Verlag, Berlin
49. Allen F.H. Acta Cryst. B58 (2002) 380 The Cambridge Structural Database: A Quarter of a Million Crystal Structures and Rising