An Ab initio Valence Bond (VB) calculation of the π delocalization energy in borazine, B3N3H6

Heteroatom Chemistry

Volumn 16, Issue 5, 2005, Pages 311-315

  Benker, Daniel ^a   Klapötke, Thomas M ^a   Kuhn, Gerhard ^a   Li, Jiabo ^b   Miller, Christian ^a  

^a UNIVERSITY OF MUNICH   (Germany)

^b SciNet Technologies   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; BORON COMPOUNDS; ENERGY ABSORPTION; IONS; MOLECULAR WEIGHT; RESONANCE;

DELOCALIZATION; LEWIS STRUCTURE; STRUCTURAL WEIGHTS; VALENCE BOND (VB);

CHEMICAL BONDS;

EID: 24144452812     PISSN: 10427163     EISSN: None     Source Type: Journal    
DOI: 10.1002/hc.20095     Document Type: Article

References (42)

1. Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements; Pergamon: Oxford, 1984; p. 238.
2. Klapötke, T. M.; Tornieporth-Oetting, I. C. Nichtmetall-Chemie; VCH: Weinheim, 1994; p. 135, 185, 198.
3. Haiduc, I.; Sowerby, D. B. The Chemistry of Inorganic Homo- and Heterocycles, Vol. 1 and 2; Academic: London, 1987.
4. Kiran, B.; Phukan, A. K.; Jemmis, E. D. Inorg Chem 2001, 40, 3615.
5. Fowler, P. W.; Steiner, E. J Phys Chem A 1997, 101, 1409.
6. Phukan, A. K.; Kalagi, R. P.; Gadre, S. R.; Jemmis, E. D. Inorg Chem 2004, 43, 5824.
7. (a) Fink, W. H.; Richards, J. C. J Am Chem Soc 1991, 113, 3393;
8. (b) Matsunaga, N.; Gordon, M. S. J Am Chem Soc 1994, 116, 11407;
9. (c) Matsunaga, N.; Cundari, T. R.; Schmidt, M. W.; Gordon, M. S. Theor Chim Acta 1992, 83, 57;
10. (d) Haddon, R. C.; Pure Appl Chem 1982, 54, 1129.
11. Jemmis, E. D.; Kiran, B. Inorg Chem 1998, 37, 2110.
12. Coopera, D. L.; Wright, S. C.; Gerratt, J.; Hyams, P. A.; Raimondi, M. J Chem Soc, Perkin Trans 2 1989, 719.
13. Timoshkin, A. Y.; Frenking, G. Inorg Chem 2003, 42, 60.
14. (a) Chiavarino, B.; Crestoni, M. E.; Fornarini, S. J Am Chem Soc 1999, 121, 2619;
15. (b) Chiavarino, B.; Crestoni, M. E.; Marzio, A. D.; Fornarini, S.; Rosi, M. J Am Chem Soc 1999, 121, 11204.
16. Phukan, A. K.; Kalagi, R. P.; Gadre, S. R.; Jemmis, E. D. Inorg Chem 2004, 43, 5824.
17. Steiner, E.; Fowler, P. W.; Havenith, R. W. A. J Phys Chem A 2002, 106, 7048.
18. Kawahara, S.; Tsuzuki, S.; Uchimaru, T. J Chem Phys 2003, 119, 10081.
19. (a) Hehre, W. J.; Ditchfield, R.; Radom, L.; Pople, J. A. J Am Chem Soc 1970, 92, 4796;
20. (b) Radom, L.; Hehre, W. J.; Pople, J. A. J Am Chem Soc 1971, 93, 289;
21. (c) George, P.; Trachtman, M.; Bock, C. W.; Brett A. M. Theor Chim Acta 1975, 138, 121;
22. (d) George, P.; Trachtman, M.; Bock, C. W. Tetrahedron 1985, 26, 5667;
23. (e) Schleyer, P. V. R.; Freeman, P. K.; Jiao, H.; Goldfuss, B. Angew Chem, Int Ed Engl 1995, 34, 337.
24. (a) Dauben, H. J.; Wilson, J. D.; Laity, J. L. J Am Chem Soc 1968, 90, 811;
25. (b) Dauben, H. J.; Wilson, J. D.; Laity, J. L. In Diamagnetic Susceptibility Exaltation as a Criterion of Aromaticity in Non-Benzenoid Aromatics; Synder, J. P. (Ed.); Academic: New York, 1971.
26. Schleyer, P. v. R.; Jiao, H.; Hommes, N. J. R. v. E.; Malkin, V. G.; Malkina, O. L. J Am Chem Soc 1997, 119, 12669.
27. Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Hommes, N. J. R. v. E. J Am Chem Soc 1996, 118, 6317.
28. Jug, K. J Org Chem 1983, 48, 1344.
29. Amovilli, C.; Harcourt, R. D.; McWeeny, R. Chem Phys Lett 1991, 187, 494.
30. Jung, Y.; Heine, T.; Schleyer, P. v. R.; Head-Gordon, M. J Am Chem Soc 2004, 126, 3132.
31. Cooper, D. L.; Gerratt, J.; Raimondi, M. Top Curr Chem 1990, 153, 41.
32. Li, J.; McWeeny, R. VB2000, version 1.7+, SciNet Technologies: San Diego, CA, Nov. 2003.
33. Li, J.; Pauncz, R. Int J Quant Chem 1997, 62, 245.
34. Li, J.; McWeeny, R. Int J Quant Chem 2002, 89, 208.
35. McWeeny, R. Adv Quant Chem 1999, 31, 15.
36. McWeeny, R. Proc R Soc London, A 1959, 253, 242.
37. Angyan, J. A. Theor Chem Ace 2000, 103, 238.
38. McWeeny, R.; Sutcliffe, B. T. Proc R Soc London, A 1963, 273, 103.
39. (a) Gallup, G. A.; Norbeck, J. M. Chem Phys Lett 1973, 21, 495;
40. (b) Hiberty, P. C.; Ohanessian, G. Int J Quant Chem 1985, 27, 245;
41. (c) Levine, I. N. In Quantum Chemistry, Vol. I, sect. 15.10; Allyn and Bacon: Boston, MA, 1970; p. 550;
42. (d) Bachler, V. Theor Chem Acc 1997, 92, 223.