Combined QM/MM MD study of HCOO-- water hydrogen bonds in aqueous solution

Journal of Physical Chemistry A

Volumn 113, Issue 13, 2009, Pages 3291-3298

  Payaka, Apirak ^a   Tongraar, Anan ^a   Rode, Bernd Michael ^b  

^a SURANAREE UNIVERSITY OF TECHNOLOGY   (Thailand)

^b UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTIONS; B3LYP METHODS; BASIS SETS; DILUTE AQUEOUS SOLUTIONS; HYDRATION NUMBERS; MOLECULAR DYNAMICS SIMULATIONS; OXYGEN ATOMS; QM/MM-MD; WATER MOLECULES; WATER WATERS;

BINDING SITES; DYNAMICS; HYDROGEN; MOLECULAR DYNAMICS; OXYGEN;

HYDROGEN BONDS;

FREE RADICAL; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; QUANTUM THEORY; SOLUTION AND SOLUBILITY;

FREE RADICALS; HYDROGEN BONDING; MODELS, CHEMICAL; MOLECULAR STRUCTURE; QUANTUM THEORY; SOLUTIONS; WATER;

EID: 63849111508     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810341u     Document Type: Article

References (58)

1. Frank, H. Chemical Physics of Ionic Solutions; John Wiley & Sons: New York, 1956.
2. Williams, R. J. P. Bio-inorganic Chemistry; American Chemical Society: Washington, DC, 1971.
3. Cowan, J. A. Chem. Rev. 1998, 98, 1067.
4. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157.
5. Dang, L. X.; Schenter, G. K.; Glezakou, V. A.; Fulton, J. L. J. Phys. Chem. B 2006, 110, 23644.
6. Angelo, P. D.; Pavel, N. V. J. Synchrotron Radiat. 2001, 8, 173.
7. Hewish, N. A.; Neilson, G. W.; Enderby, J. E. Nature 1982, 297, 138.
8. Howell, I.; Neilson, G. W. J. Phys.: Condens. Matter 1996, 8, 4455.
9. Impey, R. W.; Madden, P. A.; McDonald, I. R. J. Phys. Chem. 1983, 87, 5071.
10. Bopp, P. The Physics and Chemistry of Aqueous Ionic Solutions; Reidel Publishing Company: Boston, MA, 1987; p 217.
11. Heinzinger, K. Pure Appl. Chem. 1985, 57, 1031.
12. Lee, S. H.; Rasaiah, J. C. J. Phys. Chem. 1996, 100, 1420.
13. Obst, S.; Bradaczek, H. J. Phys. Chem. 1996, 100, 15677.
14. Ebner, C.; Sansone, R.; Hengrasmee, S.; Probst, M. Int. J. Quantum Chem. 1999, 75, 805.
15. Stone, J. A. The Theory of Intermolecular Forces; Clarendon Press: Oxford, 1996.
16. Elrod, M. J.; Saykally, R. J. Chem. Rev. 1994, 94, 1975.
17. Rode, B. M.; Schwenk, C. F.; Tongraar, A. J. Mol. Liq. 2004, 110, 105.
18. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
19. Marx, D.; Hutter, J. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; NIC: FZ Jülich, 2000.
20. Chen, B.; Ivanov, I.; Park, J. M.; Parrinello, M.; Klein, M. L. J. Phys. Chem. 2000, 106, 12006.
21. Tuckerman, M. E.; Marx, D.; Klein, M. L.; Parrinello, M. Science 1997, 275, 817.
22. Brugé, F.; Bernasconi, M.; Parrinello, M. J. Am. Chem. Soc. 1999, 121, 10883.
23. Tuckerman, M. E.; Marx, D.; Parrinello, M. Nature 2002, 417, 925.
24. Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227.
25. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1986, 7, 718.
26. Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700.
27. Gao, J. Rev. Comput. Chem. 1996, 7, 119.
28. Kerdcharoen, T.; Liedl, K. R.; Rode, B. M. Chem. Phys. 1996, 211, 313.
29. Tongraar, A.; Liedl, K. R.; Rode, B. M. J. Phys. Chem. A 1998, 102, 10340.
30. Tongraar, A.; Rode, B. M. Phys. Chem. Chem. Phys. 2003, 5, 357.
31. Tongraar, A.; Rode, B. M. Chem. Phys. Lett. 2005, 403, 314.
32. Tongraar, A.; Rode, B. M. Chem. Phys. Lett. 2005, 409, 304.
33. Intharathep, P.; Tongraar, A.; Sagarik, K. J. Comput. Chem. 2005, 26, 1329.
34. Rode, B. M.; Schwenk, C. F.; Hofer, T. S.; Randolf, B. R. Coord. Chem. Rev. 2005, 249, 2993.
35. Tongraar, A.; Tangkawanwanit, P.; Rode, B. M. J. Phys. Chem. A 2006, 110, 12918.
36. Kuntz, I. D. J. Am. Chem. Soc. 1971, 93, 514.
37. Kameda, Y.; Mori, T.; Nishiyama, T.; Usuki, T.; Uemura, O. Bull. Chem. Soc. Jpn. 1996, 69, 1495.
38. Kameda, Y.; Fukuhara, K.; Mochiduki, K.; Naganuma, H.; Usuki, T.; Uemura, O. J. Non-Cryst. Solids 2002, 312-314, 433.
39. Jorgensen, W. L.; Gao, J. J. Phys. Chem. 1986, 90, 2174.
40. Leung, K.; Rempe, S. B. J. Am. Chem. Soc. 2004, 126, 344.
41. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187.
42. Dunning, T. H. Jr.; Hay, P.J. Modern Theoretical Chemistry, IIP, Plenum: New York, 1976.
43. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
44. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6769.
45. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358.
46. Xenides, D.; Randolf, B. R.; Rode, B. M. J. Chem. Phys. 2005, 122, 174506.
47. Tongraar, A.; Kerdcharoen, T.; Hannongbua, S. J. Phys. Chem. A 2006, 110, 4924.
48. Stillinger, F. H.; Rahman, A. J. Chem. Phys. 1976, 68, 666.
49. Bopp, P.; Jancsó, G.; Heinzinger, K. Chem. Phys. Lett. 1983, 98, 129.
50. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C; Adamo, C; Clifford, S.; Ochterski, J.; Peterson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
51. Carpenter, J. E.; Weinhold, F. J. Mol. Struct.: THEOCHEM 1988, 169, 41.
52. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
53. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
54. Berendsen, H. J. C; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Phys. Chem. 1984, 81, 3684.
55. Adams, D. J.; Adams, E. H.; Hills, G. J. Mol. Phys. 1979, 38, 387.
56. Tongraar, A.; Rode, B. M. Chem. Phys. Lett. 2004, 385, 378.
57. Hofer, T. S.; Tran, H. T.; Schwenk, C. F.; Rode, B. M. J. Comput. Chem. 2004, 25, 211.
58. Lock, A. J.; Woutersen, S.; Bakker, H. J. Femtochemistry and Femtobiology; World Scientific: Singapore, 2001.