Electrostatic potential as a harbinger of cation coordination: CF3SO3- ion as a model example

Journal of Physical Chemistry A

Volumn 101, Issue 31, 1997, Pages 5678-5686

  Gejji, Shridhar P ^a   Suresh, C H ^a   Bartolotti, Libero J ^b   Gadre, Shridhar R ^a  

^a UNIVERSITY OF PUNE   (India)

^b North Carolina Supercomputing Center   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; ELECTROSTATICS; IONS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE;

HARTREE FOCK CALCULATIONS; MOLECULAR ELECTROSTATIC POTENTIAL (MESP);

SULFUR COMPOUNDS;

EID: 0031177230     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9637441     Document Type: Article

References (63)

1. (a) Gray, F. M. Solid Polymer Electrolytes, Fundamentals and Technological Applications; VCH: New York, 1991; p 3.
2. (b) Armand, M. B. Annu. Rev. Mater. Sci. 1986, 16, 245.
3. (c) MacCallum , J. R.; Vincent, C. A. Polmer Electrolyte Reviews; MacCallum, J. R., Vincent, C. A., Eds.; Elsevier: New York, 1987; Vol. 1, Chapter 2.
4. (d) Armand, M. B.; Chabagno, V. M.; Duclot, M. J. Fast Ion Transport in Solids; Vashishta. P., Mundy, N. J., Shenoy, G. K., Eds.; Elsevier: North-Holland: NewYork, 1979; p 131.
5. (e) Shriver, D. F.; Papka, B. L.; Ratner, M. A.; Dupon, R.; Wong, T.; Brodwin, M. Solid State Ionics 1985, 5, 83.
6. (f) Weston, J. E.; Steele, B. C. H. Solid State Ionics 1982, 7, 81.
7. (g) Adamic, K. J.; Greenbaum, S. G.; Wintersgill, M. C.; Fontanella, J. J. J. Appl. Phys. 1986, 60, 1342.
8. (h) Subbarao, E. C. Solid Electrolytes and Their Applications; Plenum: New York, 1980.
9. (a) Berason, A.; Lindgren, J. Solid State Ionics 1993, 60, 37.
10. (b) Katsuhara, Y.; Hammakar, R. M.; Desmarteau, D. D. Inorg. Chem. 1980, 19, 607.
11. (c) Kakihana, M., Sandahl, J.; Schantz , S.; Torell, L. M. Proc. Second Intern. Symp. Polymer Electrolytes; Scrosati, B., Ed.; Elsevier: Amsterdam, 1990.
12. (a) Ramer, M. A. Polymer Electrolyte Reviews; MacCallum, J. R., Vincent, C. A., Eds.; Elsevier: New York, 1987; Vol. 1, p 235.
13. (b) Dupon, R.; Papke, B. L.; Ratner, M. A.; Whitmore, D. H.; Shriver, D. F. J. Am. Chem. Soc. 1982, 104, 6247.
14. (c) Papke, B. L.; Ratner, M. A.; Shriver, D. F. J. Electrochem. Soc. 1982, 129, 1434.
15. (d) Schantz, S.; Torell, L. M.; Stevens, J. R. J. Appl. Phys. 1988, 64, 2038.
16. (e) Schantz, S.; Sandhal, J.; Borjesson, L.; Torell, L. M.; Stevens, J. R. Solid State Ionics 1988, 28-30, 1047.
17. (f) Frech, R.; Huang, W. Solid State Ionics 1993, 66, 183.
18. (a) Frech, R.; Manning, J. P. Electrochim. Acta 1992, 37, 1499.
19. (b) Manning, J.; Frech R. Polymer 1992, 33, 3487.
20. (c) Bernson, A.; Lindgren, J.; Huang, W.; Frech, R. Polymer 1995, 36, 4471.
21. (a) Politzer, P. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P., Ed.; Plenum: New York, 1981.
22. (b) Bonaccorsi, R.; Scrocco, E.; Tomasi, J. J. Chem. Phys. 1970, 52, 5270.
23. 4-type complexes employing electrostatic considerations, see: Bonaccorsi, R.; Scrocco, E.; Tomasi, J. Theor. Chim. Acta (Berlin) 1979, 52, 113.
24. (d) Nàray-Szabo, G.; Ferenczy, G. G. Chem. Rev. 1995, 4, 829.
25. (a) Gadre, S. R.; Kulkarni, S. A.; Shrivastava, I. H. J. Chem. Phys. 1992, 31, 5253.
26. (b) Kulkarni, S. A.; Gadre, S. R. J. Mol. Struct. (THEOCHEM) 1996, 361, 83.
27. (a) Gadre, S. R.; Shrivastava, I. H. J. Chem. Phys. 1991, 94, 4384.
28. (b) Gadre, S. R.; Kölmel, C.; Ehrig, M.; Ahlrichs, R. Z. Naturforsch. 1993, 48a, 145.
29. (a) Williams, D. E. J. Comput. Chem. 1994, 15, 719.
30. (b) Chipot, C.; Angyan, J. G.; Ferenczy, G. G.; Scheraga, H. A. J. Phys. Chem. 1993, 97, 6628.
31. (c) Chirlian, L. E.; Francl, M. M. J. Comput. Chem. 1987, 8, 894.
32. (d) Gadre, S. R.; Shrivastava, I. H. Chem. Phys. Lett. 1993, 204, 350.
33. (a) Read, W. G.; Campbell, E. J.; Henderson, G. J. Chem. Phys. 1983, 78, 3501.
34. (b) Crabtree, R. H. Chem. Rev. 1995, 95, 987.
35. (c) Andrews, A. M.; Hillig II, K. W.; Kuczkowski, R. L. J. Am. Chem. Soc. 1992, 114, 6765.
36. (d) Mielke, Z.; Tokahadze, K. G.; Latajaka, Z.; Ratajczak, E. J. Phys. Chem. 1996, 100, 539.
37. (e) Worthand , G. A.; Wade , R. C. J. Phys. Chem. 1995, 99, 17473.
38. (f) Gadre, S. R.; Bhadane, P. K.; Pundlik, S. S.; Pingale, S. S. In Molecular Electrostatic Potentials: Concepts and Applications; Murray, J. N., Sen, K. D., Eds.; Elsevier: Amsterdam, 1996; Chapter 5.
39. (g) See: Buckingham A. D.; Fowler P. W. J. Chem. Phys. 1983, 79, 6426. Buckingham A. D.; Fowler P. W. Can. J. Chem. 1985, 63, 2018, for a significant theoretical study of weakly bonded complexes.
40. (g) See: Buckingham A. D.; Fowler P. W. J. Chem. Phys. 1983, 79, 6426. Buckingham A. D.; Fowler P. W. Can. J. Chem. 1985, 63, 2018, for a significant theoretical study of weakly bonded complexes.
41. Haszeldine, R. N.; Kidd, J. M. J. Chem. Soc. 1954, 4228.
42. (a) Gejji, S. P.; Hermansson, K.; Lindgren, J. J. Phys. Chem. 1993. 97, 3712.
43. (b) Huang, W.; Wheeler, R. A.; Frech, R. Spectmchim Acta 1994, 50A, 985.
44. (c) Benrabah, D.; Arnaud, R.; Sanchez, J.-Y. Electrochim. Acta 1995, 40, 2437.
45. (d) Arnaud, R.; Benrabah, D.; Sanchez, J.-Y. J. Phys. Chem. 1996, 100, 10882.
46. 4, see: Klassen, R.; Aroca, R.; Nazri, G. A. J. Phys. Chem. 1996, 100, 9334.
47. GAUSSIAN 94; Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, P. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Labam, M. A.; Zakrzewski, V. G.; Oritz, J. V.; Foresman, J. B.; Cioslowski, J.; Stetanov, 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, Inc.: Pittsburgh, PA, 1995.
48. The package INDPROP developed by S. R. Gadre, and co-workers, University of Pune, 1994.
49. Fortran code UNIVIS written by: Limaye, A. C.; Inamdar, P. V.; Dattwadkar, S. M.; Gadre, S. R. J. Mol. Graphics 1996, 14, 19.
50. (a) For an electrostatic model for diene - dienophile and related interactions, see: Kahn Pau, C. F.; Chamberlin, A. R.; Hehre, W. J. J. Am. Chem. Soc. 1987, 709, 650.
51. (b) Kahn, S. D.; Dobbs, K. D.; Hehre, W. J. J. Am. Chem. Soc. 1988, 110, 4609 and references therein.
52. Bondi, A. J. Phys. Chem. 1964, 68, 441.
53. (b) Pauling, L. The Nature of Chemical Bond; Cornell University Press: Ithaca, NY, 1942.
54. Cox, S. R.; Williams, D. E. J. Comput. Chem. 1981, 2, 304.
55. Chipot, C.; Angyan, J. G. GRID 3.0. A Fortran program performing charge fitting to molecular electrostatic potentials or fields, 1992.
56. (a) Gadre, S. R.; Pathak, R. K. J. Chem. Phys. 1990, 93, 1770.
57. For earlier studies on atomic anions, see: Sen, K. D.; Politzer, P. J. Chem. Phys. 1989, 90, 4070.
58. (c) Sen, K. D.; Politzer, P. J. Chem. Phys. 1989, 97, 5123.
59. Gejji, S. P.; Hermansson, K.; Lindgren, J. J. Phys. Chem. 1993, 97, 6986.
60. (a) Gejji, S. P.; Hermansson, K.; Tegenfeldt, J.; Lindgren, J. J. Phys. Chem. 1993, 97, 11402.
61. (b) Huang, W.; Frech , R.; Wheeler, R. A. J. Phys. Chem. 1994, 98, 100.
62. Gadre S. R.; Kulkarni S. A.; Suresh, C. H.; Shrivastava, I. H. Chem. Phys. Lett. 1995, 239, 83.
63. Kulkarni S. A. Chem. Phys. Lett. 1996, 254, 268.