Structural symmetry study of some bis-adduct of an acceptor with two donors

International Journal of Quantum Chemistry

Volumn 90, Issue 2, 2002, Pages 507-515

  Liao, Hsin Yi ^a   Chu, San Yan ^a  

^a NATIONAL TSING HUA UNIVERSITY   (Taiwan)

Author keywords

Hybridization; Hypervalent; Ionization potential; Protonation

Indexed keywords

AMMONIA; HYDROGEN BONDS; MOLECULES; PROTONS; QUANTUM THEORY; WATER;

ASYMMETRIC STRUCTURE; ELECTRON ACCEPTORS; ELECTRON DONORS; HYBRIDIZATION; IONIZATION POTENTIAL; PROTONATION; SYMMETRIC STRUCTURE;

DIMERS;

EID: 0037108266     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.929     Document Type: Article

References (60)

1. Xie, Y.; Remington, R. B.; Schaefer, H. F., III J Chem Phys 1994, 101, 4878
2. Cheng, H.-P. J Phys Chem A 1998, 102, 6201
3. Ojamäe, L.; Shavitt, I.; Singer, S. J. J Chem Phys 1998, 109, 5547
4. Tuckerman, M. E.; Marx, D.; Klein, M. L.; Parrinello, M. Science 1997, 275, 817
5. Cheng, H.-P.; Krause, J. L. J Chem Phys 1997, 107, 8461.
6. Wei, D.; Salahub, D. R. J Chem Phys 1997, 106, 6086
7. Ojamäe, L.; Shavitt, I.; Singer, S. J. Int J Quantum Chem 1995, S29, 657
8. Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. J Chem Phys 1995, 103, 150
9. Cao, H. Z.; Allavena, M.; Tapia, O.; Evleth, E. M. J Phys Chem 1985, 89, 1581.
10. + shows symmetric C2 structure. The details of structure is given in the Appendix. (a) Jiang, J.-C.; Wu, Y.-S.; Chang, H.-C.; Lin, S.-H.; Lee, Y.-T.; Niedner-Schatteburg, G.; Chang, H.-C. J Am Chem Soc 2000, 122, 1398.
11. (b) Yeh, L. I.-C.; Lee, Y. T.; Hougen, J. T. J Mol Spectrosc 1994, 164, 473.
12. (c) Yeh, L. I.-C.; Okumura, M.; Myers, J. D.; Price, J. M.; Lee, Y. T. J Chem Phys 1989, 91, 7319.
13. Harris, N.; Wei, W.; Saunders, W. H., Jr.; Shaik, S. J Am Chem Soc 2000, 122, 6754
14. Rappé, A. K.; Bernstein, E. R. J Phys Chem A 2000, 104, 6117
15. Platts, J. A.; Laidig, K. E. J Phys Chem 1995, 99, 6487
16. Jaroszewski, L.; Lesyng, B.; McCammon, J. A. J Mol Struct 1993, 283, 57
17. Evleth, E. M.; Hamou-Tahra, Z. D.; Kassab, E. J Phys Chem 1991, 95, 1213.
18. (a) Price, J. M.; Crofton, M. W.; Lee, Y. T. J Phys Chem 1991, 95, 2182.
19. (b) Tachibana, A.; Inoue, T.; Nagaoka, M.: Yamabe, T. J Phys Chem 1989, 93, 220.
20. (c) Scheiner, S.; Redfern, P. J Phys Chem 1986, 90, 2969.
21. (d) DelBene, J. E.; Frisch, M. J.; Pople, J. A. J Phys Chem 1985, 89, 3669.
22. (e) Meot-Ner (Mautner), M. J Am Chem Soc 1984, 106, 1257.
23. Scheiner, S. J Phys Chem 1982, 86, 376
24. Scheiner, S.; Redfern, P.; Szczesniak, M. M. J Phys Chem 1985, 89, 262
25. Berthold, H. J.; Preibsch, W.; Vonholdt, E. Angew Chem Int Ed Engl 1988, 27, 1524
26. Ikuta, S. J Chem Phys 1987, 87, 1900.
27. Regitz, M. Angew Chem Int Ed Engl 1996, 35, 725
28. Arduengo, A. J., III; Gamper, S. F.; Tamm, M.; Calabrese, J. C.; Davidson, F.; Craig, H. A. J Am Chem Soc 1995, 117, 572.
29. Arduengo, A. J., III; Tamm, M.; Calabrese, J. C. J Am Chem Soc 1994, 116, 3625
30. Arduengo, A. J., III; Rasika Dias, H. V.; Calabrese, J. C.; Davidson, F. Organometallics 1993, 12, 3405.
31. Frisch, M. J.; et al. Gaussian 94; Gaussian Inc.: Pittsburgh, PA, 1995.
32. Becke, A. D. J Chem Phys 1993, 98, 5648
33. Becke, A. D. J Chem Phys 1992, 97, 9173
34. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
35. Sherrill, C. D.; Lee, M. S.; Head-Gordon, M. Chem Phys Lett 1999, 302, 425.
36. (a) Meijer, E. J.; Sprik, M. J Am Chem Soc 1998, 120, 6345.
37. (b) Chu, C.-H.; Ho, J.-J. J Am Chem Soc 1995, 117, 1076.
38. (c) Chu, C.-H.; Ho, J.-J. J Phys Chem 1995, 99, 1151.
39. (d) Chu, C.-H.; Ho, J.-J. J Phys Chem 1995, 99, 16591.
40. (e) Chu, C.-H.; Ho, J.-J. Chem Phys Lett 1994, 221, 523.
41. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 4.0; Theoretical Chemistry Institute, University of Wisconsin: Madison, 1996
42. Reed, A. E.; Weinhold, F.; Curtiss, L. A. Chem Rev 1988, 88, 899.
43. Stowasser, R.; Hoffmann, R. J Am Chem Soc 1999, 121, 3414
44. Vlcek, Jr., A. Chemtracts-Inorg Chem 1999, 12, 899
45. Baerends, E. J.; Gritsenko, O. V.; van Leeuwen, R. Chemical Application of Density-Functional Theory, Laird, B. B.; Ross, R. B., Eds.; ACS: Washington, DC, 1996
46. Baerends, E. J.; Gritsenko, O. V.; van Leeuwen, R. J Phys Chem 1997, 101, 5383.
47. Fuster, F.; Silvi, B. Theor Chem Acc 2000, 104, 13.
48. Radius, U.; Bickelhaupt, F. M.; Ehlers, A. W.; Goldberg, N.; Hoffmann, R. Inorg Chem 1998, 37, 1080.
49. Sølling, T. I.; Wild, S. B.; Radom, L. Inorg Chem 1999, 38, 6049.
50. Dewer, M. J. S.; Healy, E. Organometallics 1982, 1, 1705.
51. Dillon, K. B.; Mathey, F.; Nixon, J. F. Phosphorus: The Carbon Copy; Wiley: New York, 1998.
52. Gilli, P.; Bertolasi, V.; Ferretti, V.; Gilli, G. J Am Chem Soc 1994, 116, 909
53. Gilli, G.; Gilli, P. J Mol Struct 2000, 552, 1.
54. Wolfe, S.; Mitchell, D. J.; Schlegel, H. B. J Am Chem Soc 1981, 103, 7694.
55. Yamabe, S.; Yamabe, E.; Minato, T. J Chem Soc Perking Trans II 1983, 1881.
56. Raghavachari, K.; Chandrasekhar, J.; Burnier, R. J Am Chem Soc 1984, 106, 3124.
57. (a) Hunter, E. P. L.; Lias, S. G. J Phys Chem Ref Data 1998, 27, 413.
58. (b) Burk, P.; Herodes, K.; Koppel, I.; Koppel, I. Int J Quantum Chem 1993, 27, 633.
59. (c) Hashimoto, K.; Kamimoto, T. J Am Chem Soc 1998, 120, 3560.
60. (d) El-Nahas, A. M.; Hirao, K. J Phys Chem 2000, 104, 138.