Hydration of ion-biomolecule complexes: Ab initio calculations and gas-phase vibrational spectroscopy of K + (indole) m (H 2O) n

Journal of Chemical Physics

Volumn 124, Issue 18, 2006, Pages

  Miller, Dorothy J ^a   Lisy, James M ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATIC ION LIGAND INTERACTION; H2ON CLUSTERS; INDOLE MOIETY; INFRARED PHOTODISSOCIATION SPECTROSCOPY;

ELECTROSTATICS; HYDRATION; HYDROGEN BONDS; MOLECULAR VIBRATIONS; PHOTODISSOCIATION; POSITIVE IONS; POTASSIUM; SPECTROSCOPIC ANALYSIS; WATER;

MOLECULAR PHYSICS;

CATION; INDOLE DERIVATIVE; LIGAND; POTASSIUM; WATER;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRICITY; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY;

ALGORITHMS; CATIONS; ELECTROSTATICS; HYDROGEN BONDING; INDOLES; LIGANDS; MODELS, MOLECULAR; POTASSIUM; SPECTROPHOTOMETRY, INFRARED; WATER;

EID: 34547236842     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2191047     Document Type: Article

References (60)

1. J. E. Braun, T. Mehnert, and H. J. Neusser, Int. J. Mass. Spectrom. 1387-3806 10.1016/S1387-3806(00)00384-5 203, 1 (2000); P. Butz, R. T. Kroemer, N. A. MacIeod, and J. P. Simons, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b203846c 4, 3566 (2002); D. T. Kaleta and M. F. Jarrold, J. Phys. Chem. A 1089-5639 106, 9655 (2002); D. Liu, T. Wyttenbach, and M. Bowers, Int. J. Mass. Spectrom. 1387-3806 236, 81 (2004); L. C. Snoek, T. van Mourik, P. Carcabal, and J. P. Simons, Phys. Chem. Chem. Phys. 5, 4519 (2003).
2. J. E. Braun, T. Mehnert, and H. J. Neusser, Int. J. Mass. Spectrom. 1387-3806 10.1016/S1387-3806(00)00384-5 203, 1 (2000); P. Butz, R. T. Kroemer, N. A. MacIeod, and J. P. Simons, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b203846c 4, 3566 (2002); D. T. Kaleta and M. F. Jarrold, J. Phys. Chem. A 1089-5639 106, 9655 (2002); D. Liu, T. Wyttenbach, and M. Bowers, Int. J. Mass. Spectrom. 1387-3806 236, 81 (2004); L. C. Snoek, T. van Mourik, P. Carcabal, and J. P. Simons, Phys. Chem. Chem. Phys. 5, 4519 (2003).
3. J. E. Braun, T. Mehnert, and H. J. Neusser, Int. J. Mass. Spectrom. 1387-3806 10.1016/S1387-3806(00)00384-5 203, 1 (2000); P. Butz, R. T. Kroemer, N. A. MacIeod, and J. P. Simons, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b203846c 4, 3566 (2002); D. T. Kaleta and M. F. Jarrold, J. Phys. Chem. A 1089-5639 106, 9655 (2002); D. Liu, T. Wyttenbach, and M. Bowers, Int. J. Mass. Spectrom. 1387-3806 236, 81 (2004); L. C. Snoek, T. van Mourik, P. Carcabal, and J. P. Simons, Phys. Chem. Chem. Phys. 5, 4519 (2003).
4. J. E. Braun, T. Mehnert, and H. J. Neusser, Int. J. Mass. Spectrom. 1387-3806 10.1016/S1387-3806(00)00384-5 203, 1 (2000); P. Butz, R. T. Kroemer, N. A. MacIeod, and J. P. Simons, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b203846c 4, 3566 (2002); D. T. Kaleta and M. F. Jarrold, J. Phys. Chem. A 1089-5639 106, 9655 (2002); D. Liu, T. Wyttenbach, and M. Bowers, Int. J. Mass. Spectrom. 1387-3806 236, 81 (2004); L. C. Snoek, T. van Mourik, P. Carcabal, and J. P. Simons, Phys. Chem. Chem. Phys. 5, 4519 (2003).
5. J. E. Braun, T. Mehnert, and H. J. Neusser, Int. J. Mass. Spectrom. 1387-3806 10.1016/S1387-3806(00)00384-5 203, 1 (2000); P. Butz, R. T. Kroemer, N. A. MacIeod, and J. P. Simons, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b203846c 4, 3566 (2002); D. T. Kaleta and M. F. Jarrold, J. Phys. Chem. A 1089-5639 106, 9655 (2002); D. Liu, T. Wyttenbach, and M. Bowers, Int. J. Mass. Spectrom. 1387-3806 236, 81 (2004); L. C. Snoek, T. van Mourik, P. Carcabal, and J. P. Simons, Phys. Chem. Chem. Phys. 5, 4519 (2003).
6. G. Florio and T. S. Zwier, J. Phys. Chem. A 107, 974 (2003).
7. C. Y. Jeong, J. I. Choi, and M. H. Yoon, Eur. J. Pharmacol. 0014-2999 502, 205 (2004); J. N. Stuart, J. D. Ebaugh, A. L. Copes, N. G. Hatcher, R. Gillette, and J. V. Sweedler, J. Neurochem. 90, 734 (2004).
8. C. Y. Jeong, J. I. Choi, and M. H. Yoon, Eur. J. Pharmacol. 0014-2999 502, 205 (2004); J. N. Stuart, J. D. Ebaugh, A. L. Copes, N. G. Hatcher, R. Gillette, and J. V. Sweedler, J. Neurochem. 90, 734 (2004).
9. B. del Rio, J. M. Garcia Pedrero, C. Martinez-Compa, P. Zuazua, P. S. Lazo, and S. Ramos, J. Biol. Chem. 0021-9258 279, 38294 (2004); U. Kilic, E. Kilic, R. J. Reiter, C. L. Bassetti, and D. M. Hermann, J. Pineal Res. 38, 67 (2005).
10. B. del Rio, J. M. Garcia Pedrero, C. Martinez-Compa, P. Zuazua, P. S. Lazo, and S. Ramos, J. Biol. Chem. 0021-9258 279, 38294 (2004); U. Kilic, E. Kilic, R. J. Reiter, C. L. Bassetti, and D. M. Hermann, J. Pineal Res. 38, 67 (2005).
11. Y. S. Kim and J. A. Milner, J. Nutr. Biochem. 16, 65 (2005); F. Sarka and Y. Li, J. Nutr. 134, 3493S (2004).
12. Y. S. Kim and J. A. Milner, J. Nutr. Biochem. 16, 65 (2005); F. Sarka and Y. Li, J. Nutr. 134, 3493S (2004).
13. G. De Martino, G. La Regina, A. Coluccia, M. C. Edler, M. C. Barbera, E. Hamel, M. Artico, and R. Silvestri, J. Med. Chem. 47, 6120 (2004).
14. L. C. Kurz, B. Fite, J. Jean, J. Park, T. Erpelding, and P. Callis, Biochemistry 44, 1394 (2005).
15. J. R. Carney and T. S. Zwier, J. Phys. Chem. A 103, 9943 (1999).
16. C. Unterberg, A. Jansen, and M. Gerhards, J. Chem. Phys. 113, 7945 (2000).
17. T. van Mourik, S. L. Price, and D. W. Pratt, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(00)01168-4 331, 253 (2000); K. R. F. Somers, E. D. Kryachko, and A. Ceulemans, Chem. Phys. 0301-0104 10.1016/j.chemphys.2004.02.010 301, 61 (2004); A. Sobolewski and W. Domcke, Chem. Phys. Lett. 329, 130 (2000).
18. T. van Mourik, S. L. Price, and D. W. Pratt, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(00)01168-4 331, 253 (2000); K. R. F. Somers, E. D. Kryachko, and A. Ceulemans, Chem. Phys. 0301-0104 10.1016/j.chemphys.2004.02.010 301, 61 (2004); A. Sobolewski and W. Domcke, Chem. Phys. Lett. 329, 130 (2000).
19. T. van Mourik, S. L. Price, and D. W. Pratt, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(00)01168-4 331, 253 (2000); K. R. F. Somers, E. D. Kryachko, and A. Ceulemans, Chem. Phys. 0301-0104 10.1016/j.chemphys.2004.02.010 301, 61 (2004); A. Sobolewski and W. Domcke, Chem. Phys. Lett. 329, 130 (2000).
20. S. Carles, C. Desfrancois, and J. P. Schermann, J. Chem. Phys. 112, 3726 (2000).
21. J. R. Carney, F. C. Hagemeister, and T. S. Zwier, J. Chem. Phys. 108, 3379 (1998).
22. B. C. Dian, A. Longarte, and T. S. Zwier, J. Chem. Phys. 118, 2696 (2003).
23. R. M. Helm, M. Clara, T. L. Grebner, and H. J. Neusser, J. Phys. Chem. A 1089-5639 10.1021/jp980597t 102, 3268 (1998); T. M. Korter and D. W. Pratt, J. Phys. Chem. A 1089-5639 10.1021/jp982456x 102, 7211 (1998); G. Berden, W. L. Meerts, and E. Jalviste, J. Chem. Phys. 0021-9606 10.1063/1.469974 103, 9596 (1995); S. Blanco, J. C. Lopez, J. L. Alonzo, P. Ottaviani, and W. Caminati, J. Chem. Phys. 0021-9606 10.1063/1.1578996 119, 880 (2003); C. Kang, T. M. Korter, and D. W. Pratt, J. Chem. Phys. 0021-9606 10.1063/1.1883635 122, 174301 (2005); L. A. Philips and D. H. Levy, J. Chem. Phys. 85, 1327 (1986).
24. R. M. Helm, M. Clara, T. L. Grebner, and H. J. Neusser, J. Phys. Chem. A 1089-5639 10.1021/jp980597t 102, 3268 (1998); T. M. Korter and D. W. Pratt, J. Phys. Chem. A 1089-5639 10.1021/jp982456x 102, 7211 (1998); G. Berden, W. L. Meerts, and E. Jalviste, J. Chem. Phys. 0021-9606 10.1063/1.469974 103, 9596 (1995); S. Blanco, J. C. Lopez, J. L. Alonzo, P. Ottaviani, and W. Caminati, J. Chem. Phys. 0021-9606 10.1063/1.1578996 119, 880 (2003); C. Kang, T. M. Korter, and D. W. Pratt, J. Chem. Phys. 0021-9606 10.1063/1.1883635 122, 174301 (2005); L. A. Philips and D. H. Levy, J. Chem. Phys. 85, 1327 (1986).
25. R. M. Helm, M. Clara, T. L. Grebner, and H. J. Neusser, J. Phys. Chem. A 1089-5639 10.1021/jp980597t 102, 3268 (1998); T. M. Korter and D. W. Pratt, J. Phys. Chem. A 1089-5639 10.1021/jp982456x 102, 7211 (1998); G. Berden, W. L. Meerts, and E. Jalviste, J. Chem. Phys. 0021-9606 10.1063/1.469974 103, 9596 (1995); S. Blanco, J. C. Lopez, J. L. Alonzo, P. Ottaviani, and W. Caminati, J. Chem. Phys. 0021-9606 10.1063/1.1578996 119, 880 (2003); C. Kang, T. M. Korter, and D. W. Pratt, J. Chem. Phys. 0021-9606 10.1063/1.1883635 122, 174301 (2005); L. A. Philips and D. H. Levy, J. Chem. Phys. 85, 1327 (1986).
26. R. M. Helm, M. Clara, T. L. Grebner, and H. J. Neusser, J. Phys. Chem. A 1089-5639 10.1021/jp980597t 102, 3268 (1998); T. M. Korter and D. W. Pratt, J. Phys. Chem. A 1089-5639 10.1021/jp982456x 102, 7211 (1998); G. Berden, W. L. Meerts, and E. Jalviste, J. Chem. Phys. 0021-9606 10.1063/1.469974 103, 9596 (1995); S. Blanco, J. C. Lopez, J. L. Alonzo, P. Ottaviani, and W. Caminati, J. Chem. Phys. 0021-9606 10.1063/1.1578996 119, 880 (2003); C. Kang, T. M. Korter, and D. W. Pratt, J. Chem. Phys. 0021-9606 10.1063/1.1883635 122, 174301 (2005); L. A. Philips and D. H. Levy, J. Chem. Phys. 85, 1327 (1986).
27. R. M. Helm, M. Clara, T. L. Grebner, and H. J. Neusser, J. Phys. Chem. A 1089-5639 10.1021/jp980597t 102, 3268 (1998); T. M. Korter and D. W. Pratt, J. Phys. Chem. A 1089-5639 10.1021/jp982456x 102, 7211 (1998); G. Berden, W. L. Meerts, and E. Jalviste, J. Chem. Phys. 0021-9606 10.1063/1.469974 103, 9596 (1995); S. Blanco, J. C. Lopez, J. L. Alonzo, P. Ottaviani, and W. Caminati, J. Chem. Phys. 0021-9606 10.1063/1.1578996 119, 880 (2003); C. Kang, T. M. Korter, and D. W. Pratt, J. Chem. Phys. 0021-9606 10.1063/1.1883635 122, 174301 (2005); L. A. Philips and D. H. Levy, J. Chem. Phys. 85, 1327 (1986).
28. R. M. Helm, M. Clara, T. L. Grebner, and H. J. Neusser, J. Phys. Chem. A 1089-5639 10.1021/jp980597t 102, 3268 (1998); T. M. Korter and D. W. Pratt, J. Phys. Chem. A 1089-5639 10.1021/jp982456x 102, 7211 (1998); G. Berden, W. L. Meerts, and E. Jalviste, J. Chem. Phys. 0021-9606 10.1063/1.469974 103, 9596 (1995); S. Blanco, J. C. Lopez, J. L. Alonzo, P. Ottaviani, and W. Caminati, J. Chem. Phys. 0021-9606 10.1063/1.1578996 119, 880 (2003); C. Kang, T. M. Korter, and D. W. Pratt, J. Chem. Phys. 0021-9606 10.1063/1.1883635 122, 174301 (2005); L. A. Philips and D. H. Levy, J. Chem. Phys. 85, 1327 (1986).
29. H. Lippert, H.-H. Ritze, I. V. Hertel, and W. Radloff, Chem. Phys. Lett. 398, 526 (2004).
30. M. J. Tubergen and D. H. Levy, J. Phys. Chem. 95, 2175 (1991).
31. S. Arnold and M. Sulkes, J. Phys. Chem. 96, 4768 (1992).
32. C. Ruan, Z. Yang, N. Hallowita, and M. T. Rodgers, J. Chem. Phys. 109, 11539 (2005).
33. R. Dunbar, J. Phys. Chem. A 1089-5639 10.1021/jp981371t 102, 8946 (1998); V. Ryzhov and R. Dunbar, J. Am. Chem. Soc. 0002-7863 10.1021/ja983272z 121, 2259 (1999); V. Ryzhov, R. Dunbar, B. Cerda, and C. Wesdemiotis, J. Am. Soc. Mass Spectrom. 11, 1037 (2000).
34. R. Dunbar, J. Phys. Chem. A 1089-5639 10.1021/jp981371t 102, 8946 (1998); V. Ryzhov and R. Dunbar, J. Am. Chem. Soc. 0002-7863 10.1021/ja983272z 121, 2259 (1999); V. Ryzhov, R. Dunbar, B. Cerda, and C. Wesdemiotis, J. Am. Soc. Mass Spectrom. 11, 1037 (2000).
35. R. Dunbar, J. Phys. Chem. A 1089-5639 10.1021/jp981371t 102, 8946 (1998); V. Ryzhov and R. Dunbar, J. Am. Chem. Soc. 0002-7863 10.1021/ja983272z 121, 2259 (1999); V. Ryzhov, R. Dunbar, B. Cerda, and C. Wesdemiotis, J. Am. Soc. Mass Spectrom. 11, 1037 (2000).
36. S. Mecozzi, A. West, and D. A. Dougherty, Proc. Natl. Acad. Sci. U.S.A. 93, 10566 (1996).
37. J. C. Ma and D. A. Dougherty, Chem. Rev. (Washington, D.C.) 97, 1303 (1997).
38. M. Girgis, World Anaesthesia 17, 39 (2003).
39. A. Kamariotis, O. V. Boyarkin, S. R. Mercier, R. D. Beck, M. F. Bush, E. R. Williams, and T. R. Rizzo, J. Am. Ceram. Soc. 128, 905 (2005).
40. E. J. Bieske and O. Dopfer, Chem. Rev. (Washington, D.C.) 100, 3963 (2000).
41. G. A. Jeffrey, An Introduction to Hydrogen Bonding (Oxford University Press, New York, 1997).
42. T. D. Vaden, C. J. Weinheimer, and J. M. Lisy, J. Chem. Phys. 121, 3102 (2004).
43. G. A. Jeffrey and W. Saenger, Hydrogen Bonding in Biological Structures (Springer-Verlag, Berlin, 1991).
44. O. M. Cabarcos, C. J. Weinheimer, and J. M. Lisy, J. Phys. Chem. A 103, 8777 (1999).
45. C. E. Klots, J. Chem. Phys. 83, 5854 (1985).
46. C. J. Weinheimer and J. M. Lisy, J. Chem. Phys. 105, 2938 (1996).
47. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Pittsburg, PA, 2003.
48. B. J. Deppmeier, A. J. Driessen, T. S. Hehre SPARTAN 02, Irvine, CA, 2002.
49. K. S. Kim, H. M. Lee, J. Kim, S. Lee, and B. J. Mhin, J. Chem. Phys. 0021-9606 10.1063/1.479702 111, 3995 (1999); H. M. Lee, P. Tarakeshwar, J. Park, M. R. Ko-laski, Y. J. Yoon, H.-B. Yi, W. Y. Kim, and K. S. Kim, J. Phys. Chem. A 1089-5639 10.1021/jp0369241 108, 2949 (2004); S. Lin and P. C. Jordan, J. Chem. Phys. 89, 7492 (1988).
50. K. S. Kim, H. M. Lee, J. Kim, S. Lee, and B. J. Mhin, J. Chem. Phys. 0021-9606 10.1063/1.479702 111, 3995 (1999); H. M. Lee, P. Tarakeshwar, J. Park, M. R. Ko-laski, Y. J. Yoon, H.-B. Yi, W. Y. Kim, and K. S. Kim, J. Phys. Chem. A 1089-5639 10.1021/jp0369241 108, 2949 (2004); S. Lin and P. C. Jordan, J. Chem. Phys. 89, 7492 (1988).
51. K. S. Kim, H. M. Lee, J. Kim, S. Lee, and B. J. Mhin, J. Chem. Phys. 0021-9606 10.1063/1.479702 111, 3995 (1999); H. M. Lee, P. Tarakeshwar, J. Park, M. R. Ko-laski, Y. J. Yoon, H.-B. Yi, W. Y. Kim, and K. S. Kim, J. Phys. Chem. A 1089-5639 10.1021/jp0369241 108, 2949 (2004); S. Lin and P. C. Jordan, J. Chem. Phys. 89, 7492 (1988).
52. S. I. Gorelsky, SWIZARD program, 2005.
53. P. Ayotte, G. Weddle, J. Kim, and M. A. Johnson, Chem. Phys. 0301-0104 10.1016/S0301-0104(98)00287-0 239, 485 (1998); P. Ayotte, G. Weddle, J. Kim, and M. A. Johnson, J. Am. Chem. Soc. 120, 12361 (1998).
54. P. Ayotte, G. Weddle, J. Kim, and M. A. Johnson, Chem. Phys. 0301-0104 10.1016/S0301-0104(98)00287-0 239, 485 (1998); P. Ayotte, G. Weddle, J. Kim, and M. A. Johnson, J. Am. Chem. Soc. 120, 12361 (1998).
55. P. E. Fraley and K. N. Rao, J. Mol. Spectrosc. 29, 312 (1969).
56. O. M. Cabarcos, C. J. Weinheimer, and J. M. Lisy, J. Chem. Phys. 0021-9606 10.1063/1.478752 110, 8429 (1999); O. M. Cabarcos, C. J. Weinheimer, and J. M. Lisy, J. Chem. Phys. 108, 5151 (1998).
57. O. M. Cabarcos, C. J. Weinheimer, and J. M. Lisy, J. Chem. Phys. 0021-9606 10.1063/1.478752 110, 8429 (1999); O. M. Cabarcos, C. J. Weinheimer, and J. M. Lisy, J. Chem. Phys. 108, 5151 (1998).
58. D. Feller, E. D. Glendening, and D. E. Woon, J. Chem. Phys. 0021-9606 10.1063/1.470237 103, 3526 (1995);
59. E. D. Glendening and D. Feller, J. Phys. Chem. 0022-3654 10.1021/j100010a015 99, 3060 (1995);
60. D. J. Miller and J. M. Lisy, J. Chem. Phys. 124, 024319 (2006).