The Path of Chemical Reactions - The IRC Approach

Accounts of Chemical Research

Volumn 14, Issue 12, 1981, Pages 363-368

  Fukui, Kenichi ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33751044609     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar00072a001     Document Type: Article

References (55)

1. S. Glass tone, K. Laidler, and H. Eyring, “The Theory of Rate Processes”, McGraw-Hill, New York, 1941
2. also see, e.g., K. J. Laidler and A. Tweedale, Adv. Chem. Phys., 21,113 (1971); L. Hofacker, Int. J. Quantum Chem. 35, 33 (1969).
3. D. R. Yarkony, W. J. Hunt, and H. F. Schaefer, Mol. Phys., 26, 941 (1973), and references cited therein
4. B. Liu, J. Chem. Phys., 58, 1924 (1973)
5. H. F. Schaefer in “Atom-Molecule Collision Theory: A Guide for the Experimentalists”, R. B. Bernstein, Ed., Plenum, New York, 1979, p 45.
6. J. W. Mclver, Jr., and A. Komornicki, J. Am. Chem. Soc., 94, 2625 (1972)
7. A. Komornicki, K. Ishida, K. Morokuma, R. Ditchfield, and M. Conrad, Chem. Phys. Lett., 45, 595 (1977).
8. R. A. Marcus, J. Chem. Phys., 45,4493, 4500 (1966); 49, 2610, 2617 (1968)
9. J. C. Light, Adv. Chem. Phys., 19, 1 (1971)
10. P. Russegger and J. Brickmann, J. Chem. Phys., 66,1 (1977); P. Russegger, Chem. Phys., 22, 41 (1977); 34, 329 (1978); 41, 299 (1979).
11. R. A. Marcus, J. Chem. Phys., 45, 2138, 2630 (1966)
12. K. Morokuma and M. Karplus, J. Chem. Phys., 55, 63 (1971)
13. D. L. Bunker, Methods Comput. Phys., 10, 287 (1971)
14. R. N. Porter, Annu. Rev. Phys. Chem., 25, 317 (1974)
15. W. H. Millers, J. Chem. Phys., 61,1823 (1974)
16. R. B. Walker and J. C. Light, Annu. Rev. Phys. Chem., 31, 401 (1980).
17. R. F. Nalewajski, Int. J. Quant. Chem., 12, 87 (1978).
18. A. Tachibana and K. Fukui, Theor. Chim. Acta, 49, 321 (1978
19. K. Fukui, A. Tachibana, and K. Yamashita, Int. J. Quantum Chem., in press
20. K. Fukui, Int. J. Quantum Chem., in press, and many papers cited therein.
21. K. Fukui, Reel. Trav. Chim. Pays-Bas, 98, 75 (1979).
22. K. Fukui, S. Kato, and H. Fujimoto, J. Am. Chem. Soc., 97, 1 (1975).
23. S. Kato and K. Fukui, J. Am. Chem. Soc., 98, 6395 (1976).
24. K. Ishida, K. Morokuma, and A. Komornicki, J. Chem. Phys., 66, 2153 (1977).
25. B. D. Joshi and K. Morokuma, J. Chem. Phys., 67, 4880 (1977).
26. K. Morokuma, S. Kato, and K. Hirao, J. Chem. Phys., 72, 6800 (1980).
27. S. Kato and K. Morokuma, J. Chem. Phys., 73, 3900 (1980).
28. H. Fujimoto and K. Fukui, Israel J. Chem., 19, 317 (1980).
29. K. Fukui, “Theory of Orientation and Stereoselection”, Springer, Berlin, 1970, 1975; Acc. Chem. Res., 4, 57 (1971)’.
30. K. Fukui, “23rd International Congress of Pure and Applied Chemistry”, Vol. 1, Butterworths, London, 1971, p 65.
31. H. Fujimoto, S. Yamabe, and K. Fukui, Bull. Chem. Soc. Jpn., 45,1556,2424 (1972); H. Fujimoto, S. Yamabe, T. Minato, and K. Fukui, J. Am. Chem. Soc., 94,9205 (1972); S. Kato, H, Fujimoto, S. Yamabe, and K. Fukui, Israel J. Chem., 96, 2024 (1974); S. Yamabe, T. Minato, H. Fujimoto, and K. Fukui, Theor. Chim. Acta, 32, 187 (1974); H. Fujimoto, S. Kato, S. Yamabe, and K. Fukui, J. Chem. Phys., 60, 572 (1974).
32. H. Fujimoto and K. Fukui in “Chemical Reactivity and Reaction Paths”, G. Klopman, Ed., Wiley, New York, 1974, p 23.
33. T. Minato, S. Yamabe, H. Fujimoto, and K. Fukui, Bull. Chem. Soc. Jpn., 51,1 (1978); S. Yamabe, T. Minato, H. Fujimoto, and K. Fukui, Bull. Chem. Soc. Jpn., 52, 3243 (1979).
34. K. Fukui, N. Koga, and H. Fujimoto, J. Am. Chem. Soc., 103,196 (1981).
35. H. Fujimoto, N. Koga, M. Endo, and K. Fukui, Tetrahedron Lett. 22, 1263 (1981); J. Am. Chem. Soc., in press; H. Fujimoto, N. Koga, and K. Fukui, J. Am. Chem. Soc., in press.
36. C. Eckart, Phys. Rev., 47, 552 (1935).
37. E. B. Wilson, Jr., J. Chem. Phys., 7,1047 (1939); E. B. Wilson, Jr., J. C. Decius, and P. C. Cross, “Molecular Vibrations. The Theory of Infrared and Raman Vibrational Spectra”, McGraw-Hill, New York, 1955.
38. See, however, the remarks mentioned in Appendix 1 of ref 12a.
39. R. Meyer and Hs. H. Günthard, J. Chem. Phys., 49,1510 (1968).
40. P. R. Bunker, J. Chem. Phys., 47, 718 (1967); 48, 2832 (1968); J. T. Hougen, P. R. Bunker, and J. W. C. Jons, J. Mol. Spectres., 34,136 (1970)
41. A. Sayvetz, J. Chem. Phys., 7, 383 (1939); J. K. G. Watson, Mol. Phys., 15, 479 (1968); 19, 465 (1970); C. R. Quade, J. Chem. Phys., 65, 700 (1976)
42. D. C. Moule and Ch. V. S. Ramachandra Rao, J. Mol. Spectres., 45,120 (1973); J. C. D. Brand and Ch. V. S. Ramachandra Rao, J. Chem. Phys., 61, 360 (1976); P. G. Mezey and V. S. Ramachandra Rao, J. Chem. Phys., 72, 121 (1980)
43. F. Jorgensen, Int. J. Quantum Chem., 14, 55 (1978).
44. E. T. Whittaker, “A Treatise on the Analytical Dynamics of Particles and Rigid Bodies”, Cambridge University Press, Cambridge, 1937.
45. B. Podolsky, Phys. Rev., 32, 812 (1928).
46. A. Tachibana and K. Fukui, Theor. Chim. Acta, 51, 189 (1979).
47. J. L. Synge, Philos. Trans. R. Soc. London, Ser. A, 226,31 (1926); also see any textbook available on differential geometry.
48. A. Tachibana and K, Fukui, Theor. Chim. Acta, 51, 275 (1979).
49. A. Tachibana and K. Fukui, Theor. Chim. Acta, 57, 81 (1980).
50. A. Tachibana, Theor. Chim. Acta, 58, 301 (1981).
51. S. Kato, H. Kato, and K. Fukui, J. Am. Chem. Soc., 99, 684 (1977).
52. R. A. Marcus, J. Chem. Phys., 43,1598 (1966); 46,959 (1967); M. Quack and J. Troe, Ber. Bunsen ges. Phys. Chem., 78, 240 (1974); 79,170 (1975).
53. G. Karlstróm, H. Wennerstróm, B. Jónsson, and S. Forsén, J. Am. Chem. Soc., 97,4188 (1975); E. M. Fluder and J. R. de la Vega, J. Chem. Phys., 100, 5265 (1978); J. Catalán, M. Yáñez, and J. I. Femández-Alonso, J. Chem. Phys., 100, 6917 (1978).
54. S. K. Gray, W. H. Miller, Y. Yamaguchi, and H. F. Schaefer, III, J. Chem. Phys., 73, 2733 (1980)
55. W. H. Miller, N. C. Handy, and J. E. Adams, III, J. Chem. Phys., 72, 99 (1980).