Solvation of small disulfonate anions in water/methanol mixtures characterized by high-field pulse electron nuclear double resonance and molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 114, Issue 22, 2010, Pages 7429-7438

  Heller, Jeannine ^a   Elgabarty, Hossam ^b   Zhuang, Bilin ^a   Sebastiani, Daniel ^b   Hinderberger, Dariush ^a  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY MIXTURES; ISOTOPES; METHANOL; MOLECULAR DYNAMICS; MOLECULES; NEGATIVE IONS; NUCLEAR MAGNETIC RESONANCE; ORGANIC POLYMERS; ORGANIC SOLVENTS; PRINCIPAL COMPONENT ANALYSIS; PROBES; PROTONS; RESONANCE; SOLVATION;

ALCOHOL MOIETIES; BINARY SOLVENT MIXTURES; BIOCHEMICAL SYSTEMS; BLIND SPOTS; ELECTRON NUCLEAR DOUBLE RESONANCE; ELECTRON NUCLEAR DOUBLE RESONANCE SPECTROSCOPIES; ELECTRON-NUCLEAR DISTANCES; EXCHANGEABLE PROTONS; FREE INFORMATION; FREMY'S SALT; FROZEN SOLUTIONS; H-BOND NETWORK; HIGH-FIELD; HYDROGEN BONDED NETWORK; HYDROXYL GROUPS; HYPERFINE COUPLING; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NITROSODISULFONATE ANIONS; POINT-DIPOLE APPROXIMATION; POLAR MOLECULES; PRINCIPAL COMPONENTS; PROBE MOLECULES; SOLVENT MIXTURES; SOLVENT SYSTEM; SPECTRAL SIMULATIONS; SPIN PROBE; STERIC PROPERTIES; SULFONATE GROUPS; VOLUME RATIO; WATER/METHANOL MIXTURE;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

EID: 77953173413     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp910335t     Document Type: Article

References (69)

1. Reichardt, C. Solvents and Solvent Effects in Organic Chemistry, 2nd ed.; VCH: Weinheim, 1988.
2. Bagotsky, S. Fundamentals of Electrochemistry, 2nd ed.; Wiley-Interscience: NJ, 2006.
3. Marcus, Y. Solvent Mixtures Properties and Selective Solvation; Marcel Dekker: Basel, 2002.
4. Ben-Naim, A. J. Phys. Chem. 1989, 93, 3809-3813
5. Wahab, A.; Mahiuddin, S. J. Solution Chem. 2005, 34, 537-560
6. Chatterjee, P.; Bagchi, S. J. Chem. Soc., Faraday Trans. 1990, 86, 1785-1789
7. Hefter, G. Pure Appl. Chem. 2005, 77, 605-617
8. Hawlicka, E.; Swiatla-Wojcik, D. Chem. Phys. 1995, 195, 221-233
9. Bujnicka, K.; Hawlicka, E. J. Mol. Liq. 2006, 125, 151-157
10. Sakurai, M.; Yoshimori, A. Chem. Phys. Lett. 2003, 371, 23-28
11. Tongraar, A.; Rode, B. M. Phys. Chem. Chem. Phys. 2004, 6, 411-416
12. Attanasio, D. J. Phys. Chem. 1986, 90, 4952-4957
13. Mustafi, D.; Makinen, M. W. Inorg. Chem. 1988, 27, 3360-3368
14. van Willigen, H. Chem. Phys. Lett. 1979, 65, 490-493
15. van Willigen, H. J. Magn. Reson. 1980, 39, 37-46
16. Feher, G. Phys. Rev. 1956, 103, 834
17. Steinhoff, H.-J.; Savitsky, A.; Wegener, C. Biochim. Biophys. Acta, Bioenerg, 2000, 1457, 253-262
18. Steinhoff, H.-J. Biol. Chem. 2005, 385, 913-920
19. Weil, J. A.; Bolton, J. R.; Wertz, J. E. Electron Paramagnetic Resonance; Wiley: New York, 1994.
20. Bales, B. L.; Wajnberg, E.; Nascimento, O. R. J. Magn. Reson., Ser. A 1996, 118, 227-233
21. Zielonka, J.; Zhao, H.; Xu, Y. Free Radical Biol. Med. 2005, 39, 853-863
22. Liu, Z.-L.; Han, Z.-X.; Chen, P. Chem. Phys. Lipids 1990, 56, 73-80
23. Hinderberger, D.; Spiess, H. W.; Jeschke, G. Europhys. Lett. 2005, 70, 102-108
24. Hinderberger, D.; Spiess, H. W.; Jeschke, G. J. Phys. Chem. B 2004, 108, 3698-3704
25. Hinderberger, D.; Schmelz, O.; Rehahn, M. Angew. Chem. 2004, 116, 4716-4721
26. Prandolini, M. J.; Denysenkov, V. P.; Gafurov, M. J. Am. Chem. Soc. 2009, 131, 6090-6092
27. Nayak, S. P.; Gowda, B. T. J. Phys. Org. Chem. 1992, 5, 755-763
28. Mims, W. B. Proc. R. Soc. (London), Ser. A 1965, 283, 452-457
29. Davies, E. R. Phys. Lett. A 1974, 47, 1-2
30. Kuharski, R. A.; Rossky, P. J. J. Chem. Phys. 1985, 82, 5164-5177
31. Tomberli, B.; Egelstaff, P. A.; Benmore, C. J. J. Phys. Condens. Matter 2001, 13, 11421-11434
32. Moser, W.; Howie, R. A. J. Chem. Soc. A 1986, 3039-3043
33. Wilson, B. J.; Ritter, D. M. Inorg. Chem. 1963, 2, 974-978
34. Wilson, B. J.; Hayes, J. M.; Durbin, J. A. Inorg. Chem. 1976, 15, 1702-1704
35. Goldman, S. A.; Bruno, G. V.; Freed, J. H. J. Chem. Phys. 1973, 59, 3071-3091
36. Goldman, S. A.; Bruno, G. V.; Polnaszek, C. F. J. Chem. Phys. 1972, 56, 716-735
37. Atherton, N. M.; Brustolon, M. Mol. Phys. 1976, 32, 23-31
38. Mikhail, S. Z.; Kimel, W. R. J. Chem. Eng. Data 1961, 6, 533-537
39. Static Dielectric Constants of Pure Liquids and Binary Liquid Mixtures. In Landolt-Börnstein-Group IV Physical Chemistry Numerical Data and Functional Relationships in Science and Technology; Landolt-Börnstein, Ed.; Springer: Berlin Heidelberg; Vol. 17, 2008.
40. Smirnova, T. I.; Smirnov, A. I. High-Field ESR Spectroscopy in Membrane and Protein Biophysics. In Biological Magnetic Resonance; Hemminga, M. A.; Berliner, L. J., Eds.; Springer: New York, 2007; Vol. 27, pp 165 - 251.
41. Makinen, M. W. Spectrochim. Acta, Part A 1998, 54, 2269-2281
42. Rist, G. H.; Hyde, J. S. J. Chem. Phys. 1970, 52, 4633-4643
43. Hoffman, B. M.; Ronald, A. V.; Martinsen, J. J. Magn. Reson. 1985, 62, 537-542
44. Hoffman, B. M.; Ronald, A. V.; Martinsen, J. J. Magn. Reson. 1984, 59, 110-123
45. Schweiger, A.; Jeschke, G. Principles of Pulse Electron Paramagnetic Resonance; Oxford University Press: New York, 2001.
46. Stoll, S.; Schweiger, A. J. Magn. Reson. 2006, 178, 42-55
47. Hess, B.; Kutzner, C.; van der Spoel, D. J. Chem. Theory Comput. 2008, 4, 435
48. Nosé, S. Mol. Phys. 1984, 52, 255
49. Hoover, W. G. Phys. Rev. A 1985, 31, 1695
50. Darden, T.; York, D.; Pederse, L. J. Chem. Phys. 1993, 98, 10089
51. Essmann, U.; Perera, L.; Berkowitz, M. L. J. Chem. Phys. 1995, 103, 8577
52. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225.
53. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D. J. Chem. Phys. 1983, 79, 926.
54. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
55. Bayly, C. I.; Cieplak, P.; Cornell, W. J. Phys. Chem. 1993, 97, 10269-10280
56. Astashkin, A. V.; Kawamori, A. J. Magn. Reson. 1998, 135, 406-417
57. Epel, B.; Pöppl, A.; Manikandan, P. J. Magn. Reson. 2001, 148, 388-397
58. Howie, R. A.; Glasser, L. S. D.; Moser, W. J. Chem. Soc. A 1986, 3043-3047
59. Erickson, R. J. Chem. Phys. 1996, 202, 263 - 275.
60. Morrone, J. A.; Car, R. Phys. Rev. Lett. 2008, 101 017801
61. Chen, B.; Ivanov, I.; Klein, M. L. Phys. Rev. Lett. 2003, 91, 215503
62. Marx, D.; Tuckerman, M. E.; Parrinello, M. J. Phys. Condens. Matter 2000, 12, A153-A159
63. Morrone, J. A.; Srinivasan, V.; Sebastiani, D. J. Chem. Phys. 2007, 126, 234504-9
64. Hayes, R. L.; Paddison, S. J.; Tuckerman, M. E. J. Phys. Chem. B 2009, 113, 16574-16589
65. McBrierty, V. J. Polymer 1974, 15, 503-520
66. Ivash, E. V.; Dennison, D. M. J. Chem. Phys. 1953, 21, 1804-1816
67. Zhao, Z.; Malinowski, E. R. Anal. Chem. 1998, 71, 602-608
68. Bennebroek, M. T.; Schmidt, J. J. Magn. Reson. 1997, 128, 199-206
69. Epel, B.; Manikandan, P.; Kroneck, P. Appl. Magn. Reson. 2001, 21, 287-297