Critical evaluation of the bond order concept with application to thermal hydrogen shifts

International Journal of Quantum Chemistry

Volumn 97, Issue 3, 2004, Pages 808-814

  Buck, Henk ^a  

^a Kasteel Twikkelerf 94   (Netherlands)

Author keywords

(a) cyclic systems; Biradical; Bond order; Hydrogen shifts; Woodward and Hoffmann

Indexed keywords

AROMATIC COMPOUNDS; BOND STRENGTH (CHEMICAL); CALCULATIONS; CHLORINE; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; FREE RADICALS; HYDROGEN; MOLECULAR STRUCTURE; MOLECULES; THERMAL EFFECTS;

BIRADICAL; BOND ORDER; CYCLIC SYSTEMS; CYCLOPENTADIENE; SUPRAFACIAL TRANSITION STATE; THERMAL HYDROGEN SHIFTS; TRANSITION STATES; WOODWARD AND HOFFMANN;

HYDROGEN BONDS;

EID: 1542275234     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10775     Document Type: Article

References (20)

1. Coulson, C. A. Proc Roy Soc 1939, A169, 413.
2. Okajima, T.; Imafuku, K. J Org Chem 2002, 67, 625.
3. Woodward, R. B.; Hoffmann, R. The Conservation of Orbital Symmetry; VCH: Weinheim, Germany, 1970.
4. Dormans, G. J. M.; Buck, H. M. J Mol Struct Theochem 1986, 136, 121
5. Dormans, G. J. M.; Buck, H. M. J Am Chem Soc 1986, 108, 3253.
6. Larsson, S.; Rodriguez-Monge, L. Int J Quantum Chem 1998, 67. 107
7. Buck, H. M. Int J Quantum Chem 2002, 87, 37.
8. Heilbronner, E.; Bock, H. Das HMO-Modell und Seine Anwendung; Verlag Chemie: Weinheim, Germany, 1968; p 252-253.
9. de Dobbelaere, J. R.; de Haan, J. W.; Buck, H. M.; Visser, G. J. Theor Chim Acta 1973, 31, 95
10. de Dobbelaere, J. R.; van Dijk, J. M. F.; de Haan, J. W.; Buck, H. M. J Am Chem Soc 1977, 99, 392.
11. Buck, H. M. Int J Quantum Chem 2001, 81, 66
12. Buck, H. M. Recl Trav Chim Pays-Bas 1996, 115, 329.
13. Dewar, M. J. S. The Molecular Orbital Theory of Organic Chemistry; McGraw-Hill: New York, 1969; p. 184.
14. Dormans, G. J. M; Fransen, H. R.; Buck, H. M. J Am Chem Soc 1984, 106, 1213.
15. Kwart, H. Acc Chem Res 1982, 15, 401
16. Kwart, H.; Brechbiel, M. W.; Acheson, R. M.; Ward, D. C. J Am Chem Soc 1982, 104, 4671.
17. Hess, B. A. J Org Chem 2001, 66, 5897.
18. Buck, B. A. J Org Chem 2001, 66, 5897.
19. Buck, H. M. Int J Quantum Chem 2002, 89, 464.
20. Olah, G. A.; Shamma, T.; Burrichter, A; Rasul, G.; Surya Prakash, G. K. J Am Chem Soc 1997, 119, 12923.