Electrostatic insights into the molecular hydration process: A case study of crown ethers

Journal of Physical Chemistry A

Volumn 102, Issue 49, 1998, Pages 9987-9992

  Pingale, Subhash S ^a   Gadre, Shridhar R ^a   Bartolotti, Libero J ^b  

^a UNIVERSITY OF PUNE   (India)

^b North Carolina Supercomputing Center   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 11744367211     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp982444b     Document Type: Article

References (86)

1. See, for a collections of articles on this subject: Smith, D. A., Ed. Modeling the Hydrogen Bond; American Chemical Society: Washington, D.C., 1994; in particular, the articles by Gao, J. (pp 8-21) and Keith, T. A.; Frisch, M. J. (pp 22-35).
2. See, for a collections of articles on this subject: Smith, D. A., Ed. Modeling the Hydrogen Bond; American Chemical Society: Washington, D.C., 1994; in particular, the articles by Gao, J. (pp 8-21) and Keith, T. A.; Frisch, M. J. (pp 22-35).
3. See, for a collections of articles on this subject: Smith, D. A., Ed. Modeling the Hydrogen Bond; American Chemical Society: Washington, D.C., 1994; in particular, the articles by Gao, J. (pp 8-21) and Keith, T. A.; Frisch, M. J. (pp 22-35).
4. For a lucid comprehensive treatment, see: Jeffrey G. A. An Introduction to Hydrogen Bonding; Oxford University Press: New York, 1997.
5. See, for example: Mootz, D.; Wussow, H.-G. J. Chem. Phys. 1981, 74, 1517-1522.
6. Mootz, D.; Schilling, M. J. Am. Chem. Soc. 1992, 114, 7435-7439.
7. Zhanpeisov, N. U.; Leszczynski. J. Int. J. Quantum Chem., in press.
8. Gorb, L.; Leszczynski, J. J. Am. Chem. Soc., in press.
9. Šponer, J.; Leszczynski, J.; Vetter, V.; Hobza, P. J. Biomol. Struct. Dyn. 1996, 13, 695.
10. Šponer, J.; Leszczynski, J.; Hobza, P. J. Phys. Chem. 1998, 100, 5590.
11. (a) de Olivera, M. J. Comput. Chem. 1986, 7, 617-628.
12. (b) de Olivera, M. J. Comput Chem. 1986, 7, 629-639.
13. (a) Orozco, M.; Luque, F. J. J Comput. Chem. 1993, 14, 587-602.
14. (b) Orozco, M.; Luque, F. J. Biopolymers 1993, 33, 1851.
15. Alhambra, C.; Luque, F. J.; Orozco, M. J. Phys. Chem. 1995, 99, 3084-3092.
16. (a) Luque, F. J.; Orozco. M. J. Comput. Chem. 1998, 19, 866-881.
17. (b) Orozco, M.; Luque, F. J.; Habibollahzadeh, D.; Gao, J. J. Chem. Phys. 1995, 189, 6145-6152.
18. (a) Patil, K. J.; Heil, S. R.; Holz, M.; Zeidler, M. D. Ber. BunsenGes.. Phys. Chem. 1997, 101, 91-95.
19. (b) Patil, K. J.; Pawar, R. Unpublished work.
20. Mootz, D.; Albert, A.; Schaefgen, S.; Staben, D. J. Am. Chem. Soc. 1994, 116, 12045-12046.
21. Albert, A.; Mootz, D. Z. Naturforsch. 1997, 52b, 615-619.
22. Ranghino, G.; Romano, S.; Lehn, J. M.; Wipff, G. J. Am. Chem. Soc. 1985, 107, 7873-7877.
23. (a) Fukuhara, K.; Tachikake, M.; Matsumoto, S.; Matsuura, H. J. Phys. Chem. 1995, 99, 8617-8623.
24. (b) Matsuura, H.; Fukuhara, K.; Ikeda, K.; Tichikake, M. J. Chem. Soc., Chem. Commun. 1989, 1814-1816.
25. (c) Takeuchi, H.; Arai, J.; Harada, I. J. Mol. Struct. 1986, 146, 197-212.
26. (d) Fukushima, K.; Ito, M.; Sakurada, K.; Shieaishi, S. Chem. Lett. 1988, 323-326.
27. (e) Miyazawa, M.; Fukushima, K.; Oe, S. J. Mol. Struct. 1989, 195, 271-281.
28. (f) Zhelyaskov, V.; Georgiev, G.; Nicholov. Zh.; Miteva, M. Spectrochim. Acta, Part A 1989, 45, 625-633.
29. (g) Ozutsumi, K.; Natsuhara, M.; Ohtaki, H. Bull. Chem. Soc. Jpn. 1989, 62, 2807-2818.
30. (h) Georgiev, G.; Nickolov, J.; Nickolov, Zh.; Zhelyaskov, V. Spectrochim. Acta, Part A 1991, 47, 749-757.
31. (i) Fukuhara, K.; Ikeda, K.; Matsuura, H. Spectrochim. Acta, Part A 1994, 50, 1619-1628, and references cited therein.
32. Kowall, T.; Geiger, A. J. Phys. Chem. 1994, 98, 6216-6224.
33. Bryan, S. A.; Willis, R. R.; Moyer, B. A. J. Phys. Chem. 1990, 94, 5230-5233.
34. Pelc, H. W.; Hempelmann, R.; Prager, M. Zeidler, M. D. Ber. Bunsen-Ges. Phys. Chem. 1991, 95, 592-598.
35. (a) Liesegang, G. W.; Farrow, M. M.; Purduie, N. Eyring, E. M. J. Am. Chem. Soc. 1976, 98, 6905-6908.
36. (b) Chen, C. C.; Petrucci, S. J. Phys. Chem. 1982, 86, 2601-2605.
37. (c) Miynard, K. J.; Irish, D. E., Eyring, E. M.; Petrcci, S. J. Phys. Chem. 1984, 88, 729-736.
38. (d) Rodriguez, L. J.; Eyring, E. M.; Petrucci, S. J. Phys. Chem. 1989, 93, 6357-6363.
39. (e) Miyazaki, Y.; Matsuura, H. Bull. Chem. Soc. Jpn. 1991, 64, 288-290.
40. (f) Firman, P.; Rodriguez, L. J.; Petrucci, S.; Eyring, E. M. J. Phys. Chem. 1992, 96, 2376-2381.
41. (a) Wipff, G.; Weinder, P.; Kollman, P. J. Am. Chem. Soc. 1982, 104, 3249-3258.
42. (b) Uiterwijk, J. W. H. M.; Harkema, S.; Feil, D. J. Chem. Soc., Perkin Trans. 2 1987, 721-731.
43. (a) van Eerden, J.; Harkema, S.; Feil, D. J. Phys. Chem. 1988, 92, 5076-5079.
44. (b) Straatsma, T. P.; McCommon, J. A. J. Chem. Phys. 1989, 91, 3631-3637.
45. (c) van Eerden, J.; Briels, W. J.; Harkema, S.; Feil, D. Chem. Phys. Lett. 1989, 164, 370-376.
46. (d) Mazor, M. H.; McCommon, J. A.; Lybrand, T. P. J. Am. Chem. Soc. 1989, 111, 55-56.
47. (e) Dang, L. X.; Kollman, P. A. J. Am. Chem. Soc. 1990, 112, 5716-5720.
48. (f) Sun, Y.; Kollman, P. A. J. Am. Chem. Soc. 1992, 97, 5108-5112.
49. (g) Kowall, T.; Geiger, A. J. Phys. Chem. 1994. 98, 6216-6224.
50. Ha, Y. L.; Chakraborty, A. K. J. Phys. Chem. 1991, 95, 10781-10787.
51. (a) Bonaccorsi, R.; Scrocco, E.; Tomasi, J. J. Chem. Phys. 1970, 52, 5270. Scrocco, E.; Tomasi, J. Topics in Current Chemistry; Springer: Berlin, 1973; Vol. 42.
52. (a) Bonaccorsi, R.; Scrocco, E.; Tomasi, J. J. Chem. Phys. 1970, 52, 5270. Scrocco, E.; Tomasi, J. Topics in Current Chemistry; Springer: Berlin, 1973; Vol. 42.
53. (b) Scrocco, E.; Tomasi, J. Adv. Quantum Chem. 1978, 11, 115.
54. (a) Politzer, P.; Daiker, K. C. Chem. Phys. Lett. 1975, 34, 294.
55. (b) Politzer, P.; Murray, J. S. In Structure and Reactivity; Liebman, J. F., Greenberg, A., Eds.; VCH: Weinheim, Germany, 1988; Chapter 1.
56. (a) Orita, Y.; Pullman, A. Theor. Chim. Acta 1977, 46, 251.
57. (b) Orita, Y.; Pullman. A. Theor. Chim. Acta 1977, 45, 257.
58. (c) Kearney, P. C.; Mizoue, L. S.; Kumpf, R. A.; Forman, J. E.; McCurdy, A.; Dougherty, D. A. J. Am. Chem. Soc. 1993, 115, 9907.
59. (d) Kumpf, R. A.; Dougherty, D. A. Science 1993, 261, 1708.
60. (e) Dougherty, D. A. Science 1996, 271, 163.
61. (f) Mecozzi, S.; West, A. P., Jr.; Dougherty, D. A. J. Am. Chem. Soc. 1996, 118, 2307.
62. (g) Mecozzi, S.; West, A. P., Jr.; Dougherty, D. A. Proc. Natl. Acad. Sci. U.S.A. 1996, 93, 10566.
63. (a) Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 4177.
64. (b) Cerda, B. A.; Wesdemiotis, C. J. Am. Chem. Soc. 1996, 118, 11884.
65. Goldfuss, B.; Schleyer. P. v. R.; Hampel, F. J. Am. Chem. Soc. 1996, 118, 12183.
66. Murray, J. S.; Sen, K. Molecular Electrostatic Potentials: Concepts and Applications Edition; Elsevier: Amsterdam, 1996.
67. In particular, see the following articles in this monograph: (a) Tomasi, J.; Mennucci, B.; Cammi, R. p 1. (b) Orozco, M.; Luque, F. J. p 181. (c) Gadre, S. R.; Bhadane, P. K.; Pundlik, S. S.; Pingale, S. S. pp 219-255. (d) Mishra, P. C.; Kumar, A. p 257. (e) Náráy-Szabó, G. p 333. (f) Alcamí, M.; Mö, O.; Yáñez, M. p 407.
68. In particular, see the following articles in this monograph: (a) Tomasi, J.; Mennucci, B.; Cammi, R. p 1. (b) Orozco, M.; Luque, F. J. p 181. (c) Gadre, S. R.; Bhadane, P. K.; Pundlik, S. S.; Pingale, S. S. pp 219-255. (d) Mishra, P. C.; Kumar, A. p 257. (e) Náráy-Szabó, G. p 333. (f) Alcamí, M.; Mö, O.; Yáñez, M. p 407.
69. In particular, see the following articles in this monograph: (a) Tomasi, J.; Mennucci, B.; Cammi, R. p 1. (b) Orozco, M.; Luque, F. J. p 181. (c) Gadre, S. R.; Bhadane, P. K.; Pundlik, S. S.; Pingale, S. S. pp 219-255. (d) Mishra, P. C.; Kumar, A. p 257. (e) Náráy-Szabó, G. p 333. (f) Alcamí, M.; Mö, O.; Yáñez, M. p 407.
70. In particular, see the following articles in this monograph: (a) Tomasi, J.; Mennucci, B.; Cammi, R. p 1. (b) Orozco, M.; Luque, F. J. p 181. (c) Gadre, S. R.; Bhadane, P. K.; Pundlik, S. S.; Pingale, S. S. pp 219-255. (d) Mishra, P. C.; Kumar, A. p 257. (e) Náráy-Szabó, G. p 333. (f) Alcamí, M.; Mö, O.; Yáñez, M. p 407.
71. In particular, see the following articles in this monograph: (a) Tomasi, J.; Mennucci, B.; Cammi, R. p 1. (b) Orozco, M.; Luque, F. J. p 181. (c) Gadre, S. R.; Bhadane, P. K.; Pundlik, S. S.; Pingale, S. S. pp 219-255. (d) Mishra, P. C.; Kumar, A. p 257. (e) Náráy-Szabó, G. p 333. (f) Alcamí, M.; Mö, O.; Yáñez, M. p 407.
72. In particular, see the following articles in this monograph: (a) Tomasi, J.; Mennucci, B.; Cammi, R. p 1. (b) Orozco, M.; Luque, F. J. p 181. (c) Gadre, S. R.; Bhadane, P. K.; Pundlik, S. S.; Pingale, S. S. pp 219-255. (d) Mishra, P. C.; Kumar, A. p 257. (e) Náráy-Szabó, G. p 333. (f) Alcamí, M.; Mö, O.; Yáñez, M. p 407.
73. (a) Stöckigt, D. J. Phys. Chem. A 1997, 101, 3800.
74. (b) Ma, J. C.; Dougherty, D. A. Chem. Rev. 1997, 97, 1303.
75. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94; GAUSSIAN, Inc.: Pittsburgh, PA, 1995.
76. 31b for investigating weak complexes. See: (a) Kulkarni, S. A. Chem. Phys. Lett. 1996, 254, 268. (b) Gadre, S. R.; Kulkarni, S. A.; Suresh, C. H.; Shrivastava, I. H. Chem. Phys. Lett. 1995, 239, 273.
77. 31b for investigating weak complexes. See: (a) Kulkarni, S. A. Chem. Phys. Lett. 1996, 254, 268. (b) Gadre, S. R.; Kulkarni, S. A.; Suresh, C. H.; Shrivastava, I. H. Chem. Phys. Lett. 1995, 239, 273.
78. (a) Gadre, S. R.; Shrivastava, I. H. J. Chem. Phys. 1991, 94, 4384.
79. (b) Gadre, S. R.; Kulkarni, S. A.; Shrivastava, I. H. J. Chem. Phys. 1992, 96, 5253.
80. (a) Stewart, I. Sci. Am. 1991, 364, 123.
81. (b) Bader, R. F. W.; Nguyen-Dang, T. T.; Tal, Y. A. Rep. Phys. 1981, 44, 893.
82. The package INDPROP developed by Gadre et al.; see: Shirsat, R. N.; Bapat, S. V.; Gadre, S. R. Chem. Phys. Lett. 1992, 200, 373-378.
83. The FORTRAN program GRID, performing charge fitting to molecular electrostatic potentials available from: Chipot, C. University De Nancy I, France. We are thankful to Dr. C. Chipot for supplying us this code. See also: Chipot, C.; Ángyán, J. G.; Ferenczy, G. G.; Scheraga, H. A. J. Phys. Chem. 1993, 97, 6628-6636.
84. Pauling, L. The Nature of the Chemical Bond; Cornell University Press: Ithaca, NY, 1942.
85. Gadre, S. R.; Bhadane, P. K. J. Chem. Phys. 1997, 107, 5625.
86. A Fortran code UNIVIS developed at the University of Pune: see Limaye, A. C.; Inamdar, P. V.; Dattawadkar, S. M.; Gadre, S. R. J. Mol. Graphics 1996, 14-19.