Definitive Characterization of the C3H7+ Potential Energy Surface

Journal of the American Chemical Society

Volumn 111, Issue 9, 1989, Pages 3479-3480

  Koch, Wolfram ^a   Liu, Bowen ^b   von Rague Schleyer, Paul ^c  

^a IBM   (Germany)

^b IBM ALMADEN RESEARCH CENTER   (United States)

^c UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33845183440     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00191a082     Document Type: Article

References (10)

1. Reviews: (a) Coxon, J. M.; Battiste, M. A. In The Chemistry of the Cyclopropyl Group; Rappoport, Z., Ed.; J. Wiley and Sons: New York, 1987; Chapter 6. (b) Vogel, P. Carbocation Chemistry; Elsevier: Amsterdam, 1985; pp 331.
2. Saunders, M.; Vogel, P.; Hagen, E. L.; Rosenfeld, J. Acc. Chem. Res. 1973, 6, 53. Also see ref 1b.
3. Lias, S. G.; Liebman, J. L.; Levin, R. D. J. Phys. Chem. Ref. Data 1984, 13, 695. (See Table 3.3, p 703.)
4. Chon, S.-L.; Franklin, J. L. J. Am. Chem. Soc. 1972, 94, 6347. Also see: Viviani, D.; Levy, J. B. Int. J. Chem. Kinet. 1979, 11, 1021.
5. Schulz, J. C.; Houle, F. A.; Beauchamp, J. L. J. Am. Chem. Soc. 1984, 106, 3917.
6. For a description of the theoretical model, see: Hehre, W.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab initio Molecular Orbital Theory; Wiley Interscience: New York, 1986.
7. Reviews: (a) Hehre, W. J. In Applications of Electronic Structure Theory; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1972; Chapter 7, pp 277. (b) Radom, L.; Poppinger, D.; Haddon, R. C. In Carbonium Ions; Olah, G. A., Schleyer, P. v. R., Eds.; Wiley: New York, 1976; Vol. V, Chapter 38, pp 2303.
8. Dewar, M. J. S.; Healy, E. A.; Ruiz, J. M. J. Chem. Soc., Chem. Commun. 1987, 943. No minima were identified in the highest level earlier study (Raghavachari, K.; Whiteside, R. A.; Pople, J. A.; Schleyer, P. v. R. J. Am. Chem. Soc. 1981, 103, 5649); also see: The Carnegie-Mellon Quantum Chemistry Archive; 3rd ed.; Whiteside, R. A., Frisch, M. F., Pople, J. A., Eds.; Carnegie-Mellon University: Pittsburgh, PA, 1983.
9. Frisch, M. J.; Binkley, J. S.; Schlegel, H. B.; Raghavachari, K.; Melius, C. F.; Martin, R. L.; Stewart, J. J. P.; Bobrowicz, F. W.; Rohlfing, C. M.; Kahn, L. R.; DeFrees, D. J.; Seeger, R.; Whiteside, R. A.; Fox, D. J.; Fluder, E. M.; Pople, J. A. Carnegie-Mellon Quantum Chemistry Publishing Unit: Pittsburgh, PA, 1984.
10. Schleyer, P. V. R.; Laidig, K. E.; Wiberg, K. B.; Saunders, M.; Schindler, M. J. Am. Chem. Soc. 1988, 110, 300. (b) Saunders, M.; Laidig, K. E.; Wiberg, K. B.; Schleyer, P. v. R. J. Am. Chem. Soc., in press.