Revisiting the Hammond postulate: The role of reactant and product ionic states in regulating barrier heights, locations, and transition state frequencies

Journal of Physical Chemistry A

Volumn 105, Issue 9, 2001, Pages 1489-1497

  Donahue, Neil M ^a,b  

^a HARVARD UNIVERSITY   (United States)

^b CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); CORRELATION THEORY; ELECTRON TRANSITIONS; ENTHALPY; IONIZATION;

BARRIER HEIGHTS; COULOMBIC FORCES;

GROUND STATE;

EID: 0035263561     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001004t     Document Type: Article

References (28)

1. Donahue, N. M.; Clarke, J. S.; Anderson, J. G. J. Phys. Chem. 1998, 702, 3923.
2. Clarke, J. S.; Kroll, J. H.; Donahue, N. M.; Anderson, J. G. J. Phys. Chem. 1998, 102, 9847.
3. Clarke, J. S.; Rypkema, H. A.; Kroll, J. H.; Donahue, N. M.; Anderson, J. G. J. Phys. Chem. 2000, 104, 5254.
4. Fukui, K.; Fujimoto, H. Bull. Chem. Soc. Jpn. 1968, 4l, 1989.
5. Woodward, R. B.; Huffman, R. The Conservation of Orbital Symmetry; Verlag Chemie: Weinheim, Germany, 1970.
6. Shaik, S. S.; Hiberty, P. C. Adv. Quantum Chem. 1995, 26, 99.
7. Pross, A.; Yamataka, H.; Nagase, S. J. Phys. Org. Chem. 1991, 4, 135.
8. Herschbach, D. R. Adv. Chem. Phys. 1966, 10, 319.
9. Marcus, R. A. J. Phys. Chem. 1968, 72, 891.
10. Hammond, G. S. J. Am. Chem. Soc. 1955, 77, 334.
11. Senosiain, J. P.; Musgrave, C. B.; Golden, D. M. J. Phys. Chem. A 2001, 105, xxxx.
12. Scott, A.; Radom, L. J. Phys. Chem. 1996, 100. 16502.
13. Arrhenius, S. Z Phys. Chem. 1889, 4, 226.
14. Eyring, H. J. Chem. Phys. 1935, 3, 107.
15. Atkinson, R. J. Phys. Chem. Ref. Data, Monogr. 2 1994.
16. Zavitsas, A. A. J. Am. Chem. Soc. 1998, 120, 6578.
17. Skodje, R. T.; Truhlar, D. G. J. Phys. Chem. 1991, 85, 624.
18. Marcus, R. A.; Rice, O. K. J. Phys. Colloid Chem. 1951, 55, 894.
19. Hu, W. P.; Rossi, I.; Corchado, J. C.; Truhlar, D. G. J. Phys. Chem. 1997,707,6911.
20. Rypkema, H. A.; Donahue, N. M.; Anderson, J. G. J. Phys. Chem. A 2001, 705, xxxx.
21. Clarke, J. S.; Rypkema, H. A.; Kroll, J. H.; Donahue, N. M.; Anderson, J. G. J. Phys. Chem. A 2000, 104, 4458.
22. Cohen, N.; Westberg, K. R. Int. J. Chem. Kinet. 1986, 18, 99.
23. Rodgers, A. S. Int. J. Chem. Kinet. 1993, 25, 41.
24. Corchado, J. C.; Espinosa-Garcia, J.; Roberto-Neto, O.; Chuang, Y.-Y.; Truhlar, D. G. J. Phys. Chem. A 1998, 702, 4899.
25. Roberto-Neto, O.; Coitino, E. L.; Truhlar, D. G. J. Phys. Chem. A 1998, 702, 4568.
26. Seakins, P. W.; Pilling, M. J.; Muränen, ' J. T.; Gutman, D.; Kransnoperov, L. N. J. Phys. Chem. 1992, 96, 9847.
27. Nicovich, J. M.; C. A. van Dijk, Kreutter, K. D.; Wine, P. J. J. Phys. Chem. 1991, 95, 9890.
28. Dobis, O.; Benson, S. W. J. Phys. Chem. 1997, 707, 6030.