The stability of bisulfite and sulfonate ions in aqueous solution characterized by hydration structure and dynamics

Journal of Physical Chemistry B

Volumn 116, Issue 37, 2012, Pages 11498-11507

  Vchirawongkwin, Viwat ^a   Pornpiganon, Chokchai ^a   Kritayakornupong, Chinapong ^b   Tongraar, Anan ^c   Rode, Bernd M ^d  

^a CHULALONGKORN UNIVERSITY   (Thailand)

^b KING MONGKUT'S UNIVERSITY OF TECHNOLOGY THONBURI   (Thailand)

^c SURANAREE UNIVERSITY OF TECHNOLOGY   (Thailand)

^d UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

DEFORMATION; HYDRATION; HYDROGEN BONDS; IONS; MOLECULAR DYNAMICS; SOLUTIONS;

AB INITIO; ATOMIC COORDINATE; AVERAGE NUMBERS; CHARGE FIELD; H-BONDS; HIGHER FREQUENCIES; HYDRATION SHELL; HYDRATION STRUCTURE; ION-SOLVENT; MEAN RESIDENCE TIME; NORMAL MODE ANALYSIS; POWER-SPECTRA; QUANTUM MECHANICAL; STRUCTURE MAKERS; SULFONATE IONS; TAUTOMERIZATIONS; THREE-DIMENSIONAL ALIGNMENTS; VELOCITY AUTOCORRELATION FUNCTIONS; WATER LIGANDS; WATER MOLECULE;

SULFUR COMPOUNDS;

EID: 84866623766     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp305648e     Document Type: Article

References (49)

1. Brandt, C.; van Eldik, R. Chem. Rev. 1995, 95, 119-190
2. Bakker, J.; Clarke, R. J. Wine Flavour Chemistry, 2 nd ed.; Blackwell Publishing: West Sussex, UK, 2012.
3. Golding, R. M. J. Chem. Soc. 1960, 3711-3716
4. Herlinger, A. W.; Long, T. V. Inorg. Chem. 1969, 8, 2661-2665
5. Connick, R. E.; Tam, T. M.; Von Deuster, E. Inorg. Chem. 1982, 21, 103-107
6. Meyer, B.; Peter, L.; Shaskey-Rosenlund, C. Spectrochim. Acta, Part A 1979, 35, 345-354
7. Zhang, Z.; Ewing, G. E. Spectrochim. Acta, Part A 2002, 58, 2105-2113
8. Risberg, E. D.; Eriksson, L.; Mink, J.; Pettersson, L. G. M.; Skripkin, M. Y.; Sandström, M. Inorg. Chem. 2007, 46, 8332-8348
9. Townsend, T. M.; Allanic, A.; Noonan, C.; Sodeau, J. R. J. Phys. Chem. A 2012, 116, 4035-4046
10. Horner, D. A.; Connick, R. E. Inorg. Chem. 1986, 25, 2414-2417
11. Baird, N. C.; Taylor, K. F. J. Comput. Chem. 1981, 2, 225-230
12. Strömberg, A.; Gropen, O.; Wahlgren, U.; Lindqvist, O. Inorg. Chem. 1983, 22, 1129-1133
13. Squires, R. R. Int. J. Mass Spectrom. Ion Processes 1992, 117, 565-600
14. Smith, A.; Vincent, M. A.; Hillier, I. H. J. Phys. Chem. A 1999, 103, 1132-1139
15. Brown, R. E.; Barber, F. J. Phys. Chem. 1995, 99, 8071-8075
16. Otto, A.; Steudel, R. Eur. J. Inorg. Chem. 2000, 617-624
17. Voegele, A. F.; Tautermann, C. S.; Rauch, C.; Loerting, T.; Liedl, K. R. J. Phys. Chem. A 2004, 108, 3859-3864
18. Rode, B. M.; Hofer, T. S.; Randolf, B. R.; Schwenk, C. F.; Xenides, D.; Vchirawongkwin, V. Theor. Chem. Acc. 2006, 115, 77-85
19. Hofer, T. S.; Pribil, A. B.; Randolf, B. R.; Rode, B. M. Ab Initio Quantum Mechanical Charge Field Molecular Dynamics: A Nonparametrized First-Principle Approach to Liquids and Solutions. In Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods; Sabin, J. R.; Brändas, E., Eds.; Academic Press: New York, 2010; Vol. 59, pp 213-246.
20. Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227-249
21. Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700-733
22. Gao, J. J. Am. Chem. Soc. 1993, 115, 2930-2935
23. Bakowise, D.; Thiel, W. J. Phys. Chem. 1996, 100, 10580-10594
24. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, B. D.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217
25. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690
26. Vchirawongkwin, V.; Rode, B. M.; Persson, I. J. Phys. Chem. B 2007, 111, 4150-4155
27. Vchirawongkwin, V.; Rode, B. M. Chem. Phys. Lett. 2007, 443, 4152-157
28. Pribil, A. B.; Vchirawongkwin, V.; Hofer, T. S.; Randolf, B. R. Structure and Dynamics of Composite Anions in Aqueous Solution Computation in Modern Science and Engineering, Proceedings of the International Conference on Computational Methods in Science and Engineering 2007, 921-923
29. Pribil, A. B.; Hofer, T. S.; Randolf, B. R.; Rode, B. M. J. Comput. Chem. 2008, 29, 2330-2334
30. Pribil, A. B.; Hofer, T. S.; Vchirawongkwin, V.; Randolf, B. R.; Rode, B. M. Chem. Phys. 2008, 346, 182-185
31. Vchirawongkwin, V.; Pribil, A. B.; Rode, B. M. J. Comput. Chem. 2010, 31, 249-257
32. Vchirawongkwin, V.; Kritayakornupong, C.; Ruangpornvisuti, V.; Rode, B. M. J. Mol. Struct. (THEOCHEM) 2009, 913, 236-239
33. Vchirawongkwin, V.; Kritayakornupong, C.; Rode, B. M. J. Phys. Chem. B 2010, 114, 11561-11569
34. Dunning, Jr., T. H.; Hay, P. J. In Gaussian Basis Sets for Molecular Calculations; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol. 3, Chapter 1, pp 1-27.
35. Dunning, T. H., Jr. J. Chem. Phys. 1970, 53, 2823-2833
36. Stillinger, F. H.; Rahman, A. J. Chem. Phys. 1978, 68, 666-670
37. Bopp, P.; Janscó, G.; Heinzinger, K. Chem. Phys. Lett. 1983, 98, 129-133
38. Vchirawongkwin, S.; Vchirawongkwin, V. Comput. Theor. Chem. 2011, 974, 26-30
39. Hofer, T. S.; Tran, H. T.; Schwenk, C. F.; Rode, B. M. J. Comput. Chem. 2004, 25, 211-217
40. Xenides, D.; Randolf, B. R.; Rode, B. M. J. Chem. Phys. 2005, 122, 174-506
41. Lock, A. J.; Woutersen, S.; Bakker, H. J. J. Phys. Chem. A 2001, 105, 1238-1243
42. Bopp, P. Chem. Phys. 1986, 106, 205-212
43. Eklund, L.; Hofer, T. S.; Pribil, A. B.; Rode, B. M.; Persson, I. Dalton Trans. 2012, 41, 5209-5216
44. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703-4709
45. Frisch, M. J.; Gaussian03, Revision D.02; Gaussian, Inc., Wallingford, CT, 2004.
46. Noblet, J. A.; Schugart, K. A. J. Mol. Struct. (THEOCHEM) 1994, 304, 1-11
47. Luzar, A.; Chandler, D. J. Chem. Phys. 1993, 98, 8160-8173
48. Steudel, R.; Steudel, Y. Eur. J. Inorg. Chem. 2009, 2009, 1393-1405
49. Vchirawongkwin, V.; Kritayakornupong, C.; Tongraar, A.; Rode, B. M. J. Phys. Chem. B 2011, 115, 12527-12536