A neutron scattering study of strong-symmetric hydrogen bonds in potassium and cesium hydrogen bistrifluoroacetates: Determination of the crystal structures and of the single-well potentials for protons

Journal of Chemical Physics

Volumn 128, Issue 20, 2008, Pages

  Fillaux, Fraņois ^a   Cousson, Alain ^b   Archilla, Juan F R ^c   Tomkinson, John ^d  

^a CNRS   (France)

^b LABORATOIRE LÉON BRILLOUIN   (France)

^c UNIVERSITY OF SEVILLE   (Spain)

^d RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; CURVE FITTING; FUNCTIONAL GROUPS; HYDROGEN BONDS; NEUTRON SCATTERING; PARAMETER ESTIMATION;

CENTROSYMMETRIC DIMERS; CESIUM HYDROGEN BISTRIFLUOROACETATES; MONOCLINIC SPACE GROUPS; SINGLE-WELL POTENTIALS;

ESTERS;

POTASSIUM DERIVATIVE; PROTON; TRIFLUOROACETIC ACID;

ARTICLE; CHEMISTRY; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; NEUTRON DIFFRACTION; QUANTUM THEORY; RAMAN SPECTROMETRY; TEMPERATURE; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; HYDROGEN BONDING; NEUTRON DIFFRACTION; POTASSIUM COMPOUNDS; PROTONS; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; TEMPERATURE; TRIFLUOROACETIC ACID;

EID: 44649199484     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2927353     Document Type: Article

References (58)

1. G. Pimentel, C. McClellan, and A. Lester, The Hydrogen Bond (Freeman, San Francisco, 1960).
2. S. N. Vinogradov and R. H. Linnell, Hydrogen Bonding (Van Nostrand-Reinhold, New York, 1971).
3. P. Schuster, G. Zundel, and C. Sandorfy, The Hydrogen Bond. Recent Developments in Theory and Experiments (North-Holland, Amsterdam, 1976), Vols. 1-3.
4. G. A. Jeffrey and W. Saenger, Hydrogen Bonding in Biological Structures (Springer-Verlag, Berlin, 1991).
5. S. Scheiner, Hydrogen Bonding: A Theoretical Perspective (Oxford University Press, Oxford, 1997).
6. A. N. Baker, Jr., J. Chem. Phys. 22, 1625 (1954).
7. M. Ichikawa, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B34, 2074 (1978).
8. P. Gilli, V. Bertolasi, V. Ferretti, and G. Gilli, J. Am. Chem. Soc. 116, 909 (1994).
9. V. Bertolasi, P. Gilli, V. Ferretti, and G. Gilli, Chem.-Eur. J. 2, 925 (1996).
10. G. Gilli and P. Gilli, J. Mol. Struct. 552, 1 (2000).
11. J. A. Gerlt and P. G. Gassman, J. Am. Chem. Soc. 115, 11552 (1993).
12. M. M. Kreevoy and T. M. Liang, J. Am. Chem. Soc. 102, 3315 (1980).
13. W. W. Cleland, Biochemistry 31, 317 (1992).
14. W. W. Cleland and M. M. Kreevoy, Science 264, 1887 (1994).
15. P. A. Frey, S. A. Whitt, and J. B. Tobin, Science 264, 1927 (1994).
16. P. A. Frey, Magn. Reson. Chem. 39, S190 (2001).
17. A. Warshel, A. Papazyan, and P. A. Kollman, Science 269, 102 (1995).
18. S. Scheiner and T. Kar, J. Am. Chem. Soc. 117, 6970 (1995).
19. A. Novak, Struct. Bonding (Berlin) 18, 177 (1974).
20. B. Berglund and R. W. Vaughan, J. Chem. Phys. 73, 2037 (1980).
21. C. A. Klug, P. L. Lee, I.-S. H. Lee, M. M. Kreevoy, R. Yaris, and J. Schaefer, J. Cell. Sci. 101, 8086 (1997).
22. J. A. Belot, J. Clark, J. A. Cowan, G. S. Harbison, A. I. Kolesnikov, Y.-S. Kye, A. J. Schultz, C. Silvernail, and X. Zhao, J. Phys. Chem. B 108, 6922 (2004).
23. S. X. Tian and H.-B. Li, J. Phys. Chem. A 111, 4404 (2007).
24. J. Sørensen, H. F. Clausen, R. D. Poulsen, J. Overgaard, and B. Schiott, J. Phys. Chem. A 111, 345 (2007).
25. S. F. Darlow and W. Cochram, Acta Crystallogr. 14, 1250 (1961).
26. S. F. Darlow, Acta Crystallogr. 14, 1257 (1961).
27. F. Fillaux, N. Leygue, J. Tomkinson, A. Cousson, and W. Paulus, Chem. Phys. 244, 387 (1999).
28. A. Novak, P. Saumagne, and L. D. C. Bock, J. Chim. Phys. Phys.-Chim. Biol. 60, 1385 (1963).
29. F. Avbelj, B. Orel, M. Klanjsek, and D. Hadzi, Spectrochim. Acta, Part A 41, 75 (1985).
30. H. R. Zelsmann, Z. Mielke, and M. M. Ilczyszyn, Spectrochim. Acta, Part A 44, 705 (1988).
31. M. M. Ilczyszyn, J. Baran, H. Ratajczak, and A. J. Barnes, J. Mol. Struct. 270, 499 (1992).
32. J. Tomkinson, I. J. Braid, J. Howard, and T. C. Waddington, Chem. Phys. 64, 151 (1982).
33. J. Howard, J. Tomkinson, J. Eckert, J. A. Goldstone, and A. D. Taylor, J. Chem. Phys. 78, 3150 (1983).
34. J. Tomkinson, J. Penfold, and J. Howard, J. Mol. Struct. 142, 1 (1986).
35. N. Kalsbeek, K. Schaumburg, and S. Larsen, J. Mol. Struct. 299, 155 (1993).
36. A. Wong, K. J. Pike, R. Jenkins, G. J. Clarkson, T. Anupld, A. P. Howes, D. H. G. Crout, A. Samoson, R. Dupree, and M. E. Smith, J. Phys. Chem. A 110, 1824 (2006).
37. M. Fukai, T. Matsuo, and H. Suga, J. Chem. Thermodyn. 20, 1337 (1988).
38. C. C. Wilson, L. H. Thomas, and C. A. Morrison, Chem. Phys. Lett. 381, 102 (2003).
39. F. Fillaux, A. Cousson, and J. Tomkinson, Chem. Phys. Lett. 399, 289 (2004).
40. P. George, C. W. Bock, and M. Trachtman, J. Phys. Chem. 87, 1839 (1983).
41. M. Garcia-Viloca, A. González-Lafont, and J. M. Lluch, J. Am. Chem. Soc. 119, 1081 (1997).
42. L. Golič and J. C. Speakman, J. Chem. Soc. 1965, 2530.
43. D. Hadži, B. Orel, and A. Novak, Spectrochim. Acta, Part A 29, 1745 (1973).
44. F. Fillaux and J. Tomkinson, Chem. Phys. 158, 113 (1991).
45. See: http://www-llb.cea.fr
46. P. W. Betteridge, J. R. Carruthers, R. I. Cooper, C. K. Prout, and D. J. Watkin, J. Appl. Crystallogr. 36, 1487 (2003).
47. See: http://www.xtl.ox.ac.uk/crystals.html
48. S. W. Lovesey, Nuclear Scattering, Theory of Neutron Scattered from Condensed Matter (Clarendon Press, Oxford, 1984), Vol. 1.
49. A. Witkowski, J. Chem. Phys. 47, 3645 (1967).
50. Y. Maŕchal and A. Witkowski, J. Chem. Phys. 48, 3697 (1968).
51. S. F. Fischer, G. L. Hofacker, and M. A. Ratner, J. Chem. Phys. 52, 1934 (1970).
52. O. Henri-Rousseau and P. Blaise, The Infrared Spectral Density of Weak Hydrogen Bonds within the Linear Response Theory, Advanced Chemical Physics Vol. 103, edited by, I. Prigogine, and, S. A. Rice, (Wiley, New York, 1998), p. 1.
53. F. Fillaux, A. Cousson, and M. J. Gutmann, J. Phys.: Condens. Matter 18, 3229 (2006).
54. F. Fillaux, A. Cousson, and M. J. Gutmann, J. Phys.: Condens. Matter 20, 015225 (2008).
55. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
56. E. Heilbronner, H. Rutishauser, and F. Gerson, Helv. Chim. Acta 42-47, 2285 (1959).
57. S. Y. Chan and D. Stelman, J. Chem. Phys. 39, 545 (1963).
58. See: http://www.isis.rl.ac.uk/molecularSpectroscopy/tfxa/