Ab initio quantum mechanical investigation of the reaction mechanisms for the formation of [image omitted] from o-, m-, and p-chlorotoluene radical cations

Molecular Physics

Volumn 105, Issue 19-22, 2007, Pages 2541-2549

  Kim, Seung Joon ^a   Shin, Chang Ho ^a   Shin, Seung Koo ^b  

^a Hannam University   (South Korea)

^b Pohang University of Science and Technology (POSTECH)   (South Korea)

Author keywords

Abinitio; C7H7+; O ,m ,and p chlorotoluene; Reaction mechanism; Tolyl, benzyl,and tropylium

Indexed keywords

FREE RADICALS; HARMONIC ANALYSIS; POSITIVE IONS; REACTION KINETICS; VIBRATIONAL SPECTRA;

AB INITIO QUANTUM MECHANICAL INVESTIGATION; HARMONIC VIBRATIONAL FREQUENCIES; LOCAL MINIMA; TRANSITION STATES;

TOLUENE;

EID: 38849092718     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970701556749     Document Type: Article

References (23)

1. C. Y. Lin and R. C. Dunbar, J. Phys. Chem. 98, 1369 (1994).
2. R. C. Dunbar, J. P. Honovich, and B. Asamoto, J. Phys. Chem. 92, 6935 (1988).
3. R. C. Dunbar and C. Lifshitz, J. Chem. Phys. 94, 3542 (1991).
4. C. Lifshitz, I. Levin, S. Kababia, and R. C. Dunbar, J. Phys. Chem. 95, 1667 (1992).
5. J. C. Choe and M. S. Kim, Int. J. Mass Spectrom. Ion Process. 107, 103 (1991).
6. Y. S. Cho, M. S. Kim, and J. C Choe, Int. J. Mass Spectrom. Ion Process. 145, 187 (1995).
7. S. K. Shin, S. J. Han, and B. Kim, Int. J. Mass Spectrom. Ion Process. 158, 345 (1996).
8. S. K. Shin, Chem. Phys. Lett. 280, 260 (1997).
9. F. W. McLafferty and F. M. Bockhoff, J. Am. Chem. Soc. 101, 1783 (1979).
10. T. Baer, J. C. Morrow, J. D. Shao, and S. Olesik, J. Am. Chem. Soc. 110, 5633 (1988).
11. J. C. Traeger and B. M. Kompe, Int. J. Mass Spectrom. Ion Process. 101, 111 (1990).
12. C. Lifshitz, Acc. Chem. Soc. 27, 138 (1994).
13. S. Olesik, T. Baer, J. C. Morrow, J. J. Ridal, J. Buschek, and J. L. Holmes, Org. Mass Spectrom. 24, 1008 (1989).
14. B. J. Kim and S. K. Shin, J. Chem. Phys. 106, 1411 (1997).
15. B. J. Kim and S. K. Shin, J. Phys. Chem. A 106, 9918 (2002).
16. S. K. Shin, B. J. Kim, R. L. Jarek, and S. J. Han, Bull. Korean Chem. Soc. 23, 267 (2002).
17. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
18. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
19. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
20. Y. Yamaguchi, Y. Osamura, J. D. Goddard, and H. F. Schaefer, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab initio Molecular Electronic Structure Theory (Oxford University Press, New York, 1994).
21. P. Saxe, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 77, 5647 (1982).
22. R. S. Grev, C. L. Janssen, and H, F. Schaefer, J. Chem. Phys. 95, 5128 (1991).
23. C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, C. D. Sherrill, T. D. Crawford, J. T. Fermann, W. D. Allen, B. R. Brocks, G. B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer, PSI 2.0.8 (PSITECH, Inc., Watkinssvills, GA, 1994).