A systematic appraisal of density functional methodologies for hydrogen bonding in binary ionic complexes

Journal of Physical Chemistry

Volumn 100, Issue 12, 1996, Pages 4781-4789

  Pudzianowski, Andrew T ^a  

^a BRISTOL MYERS SQUIBB PHARMACEUTICAL RESEARCH INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748620940     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9524688     Document Type: Article

References (65)

1. Kollman, P. A.; Allen, L. C. J. Am. Chem. Soc. 1970, 92, 6101-6107.
2. Meot-Ner (Mautner), M. In Molecular Structure and Energetics; Liebman, J. F., Greenberg, A., Eds.; VCH: New York, 1987; Vol. 4, Chapter 3.
3. Deakyne, C. A. In Molecular Structure and Energetics; Liebman, J. F., Greenberg, A., Eds.; VCH: New York, 1987; Vol. 4, Chapter 4.
4. Meot-Ner (Mautner), M. J. Am. Chem. Soc. 1988, 110, 3071-3075.
5. Meot-Ner (Mautner), M. J. Am. Chem. Soc. 1988, 110, 3075-3080.
6. Zheng, Y.-J.; Merz, K. M. J. Comput. Chem. 1992, 13, 1151-1169.
7. (a) Cleland, W. W.; Kreevoy, M. M. Science 1994, 264, 1887-1890.
8. (b) Frey, P. A.; Whitt, S. A.; Tobin, J. B. Science 1994, 264, 1927-1930.
9. Frisch, M. J.; Del Bene, J. E.; Binkley, J. S.; Schaefer, H. F., III. J. Chem. Phys. 1986, 84, 2279-2289.
10. Del Bene, J. E. Int. J. Quantum Chem.: Quantum Chem. Symp. 1992, 26, 527-541.
11. Pudzianowski, A. T. J. Chem. Phys. 1995, 102, 8029-8039.
12. Hehre, W. G.; Radom, L. A.; Pople, J. A.; Schleyer, P. v. R. Ab Initio Molecular Orbital Theory; Wiley-Interscience: New York, 1986.
13. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023.
14. Clark, T.; Chandrasekhar, I.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294.
15. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864-870.
16. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133-1138.
17. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford: New York, 1989.
18. Density Functional Methods in Chemistry; Labanowski, J. K., Andzelm, J. W., Eds.; Springer: New York, 1991.
19. Ziegler, T. Chem. Rev. 1991, 91, 651-667.
20. Dixon, D. A.; Andzelm, J.; Fitzgerald, G.; Wimmer, E.; Jasien, P. In ref 17, pp 33-48.
21. (a) Langreth, D. C.; Mehl, M. J. Phys. Rev. B 1983, 28, 1809.
22. (b) Perdew, J. P.; Harbola, M. K.; Shani, V. In Condensed Matter Theory; Arponen, J. S., Bishop, R. F., Manninen, M., Eds.; Plenum: New York, 1988; Vol. 3, p 235.
23. (a) Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396.
24. (b) Salahub, D. R.; Fournier, R.; Mlynarski, P.; Papai, I.; St-Amant, A.; Ushio, J. In ref 17, pp 77-100.
25. (c) Andzelm, J. In ref 17, pp 155-174.
26. (a) Gill, P. M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J. Int. J. Quantum Chem.: Quantum Chem. Symp. 1992, 26, 319-331.
27. (b) Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1992, 97, 7846-7848.
28. Delley, B. J. Chem. Phys. 1990, 92, 508-517. The DMol program is available commercially from BIOSYM, San Diego, CA.
29. Hill, R. A.; Labanowski, J. K.; Heisterberg, D. J.; Miller, D. D. In ref 17, pp 357-372.
30. (a) Sim, F.; St-Amant, A.; Papai, I.; Salahub, D. R. J. Am. Chem. Soc. 1992, 114, 4391-4400.
31. (b) Kim, K.; Jordan, K. D. J. Phys. Chem. 1994, 98, 10089-10094.
32. (c) Kieninger, M.; Suhai, S. Int. J. Quantum Chem. 1994, 52, 465-478.
33. (d) Wei, D.; Salahub, D. R. J. Chem. Phys. 1994, 101, 7633-7642.
34. (e) Barone, V.; Orlandini, L.; Adamo, C. Chem. Phys. Lett. 1994, 231, 295-300.
35. (f) Gresh, N.; Leboeuf, M.; Salahub, D. In Modeling The Hydrogen Bond; Smith, D. A., Ed.; ACS Symposium Series 569; American Chemical Society: Washington, DC, 1994; Chapter 6.
36. (g) Del Bene, J. E.; Person, W. B.; Szczepaniak, K. J. Phys. Chem. 1995, 99, 10705-10707.
37. Pudzianowski, A. T. Presented at the 8th International Congress of Quantum Chemistry Satellite Symposium, Thirty Years of Density Functional Theory: Concepts and Applications, Cracow, Poland, June 1994.
38. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560-571.
39. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-788.
40. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
41. (b) Becke, A. D. J. Chem. Phys. 1993, 95, 5648-5652.
42. (a) Hariharan, P. C.; Pople, J. A. Chem. Phys. Lett. 1972, 66, 217.
43. (b) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
44. Guan, J.; Duffy, P.; Carter, J. T.; Chong, D. P.; Casida, K. C.; Casida, M. E.; Wrinn, M. J. Chem. Phys. 1993, 98, 4753-4765.
45. Vosko, S. J.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
46. (a) Hedin, L.; Lundqvist, B. I. J. Phys. C. 1971, 4, 2064-2083.
47. (b) Moruzzi, V. L.; Janak, J. F.; Williams, A. R. Calculated Electronic Properties of Metals; Pergamon: New York, 1978; p 26.
48. Gaussian 92/DFT, Revision G.1; Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian, Inc.: Pittsburgh, PA, 1993.
49. Schlegel, H. B. J. Comput. Chem. 1989, 3, 214.
50. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
51. (a) Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566.
52. (b) van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem. Rev. 1994, 94, 1873-1885.
53. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280. DGauss is part of the UniChem system of computational chemistry programs available from Cray Research, Inc.
54. SYBYL Version 6.04; TRIPOS Associates, Inc.: 1699 South Hanley Road, Suite 303, St. Louis, MO 63144, 1993.
55. SPARTAN Version 3.1; Wavefunction, Inc.: 18401 Von Karman Ave., No. 370, Irvine, CA 92715, 1994.
56. (a) Del Bene, J. E. J. Comput. Chem. 1987, 8, 810-815.
57. (b) Del Bene, J. E. J. Phys. Chem. 1988, 92, 2874-2880.
58. Hiraoka, K.; Takimoto, H.; Yamabe, S. J. Phys. Chem. 1986, 90, 5910-5914.
59. Meot-Ner (Mautner), M. J. Am. Chem.Soc. 1984, 106, 1257-1264.
60. Meot-Ner (Mautner), M.; Sieck, L. W. J. Am. Chem. Soc. 1986, 108, 7525-7529.
61. Meot-Ner, M. J. Am. Chem. Soc. 1988, 110, 3858-3862.
62. Xie, Y.; Remington, R. B.; Schaefer, H. F., III. J. Chem. Phys. 1994, 101, 4878-4884.
63. Pudzianowski, A. T. J. Chem. Phys. 1995, 102, 7761.
64. Del Bene, J. E.; Shavitt, I. J. Mol. Struct. (Theochem) 1994, 307, 27-34.
65. Del Bene, J. E. Struct. Chem. 1989, 1, 19-27.