Theoretical study for the molecular structures and spectroscopic properties of various C7H7+ isomers and transition states between them

Journal of the Korean Chemical Society

Volumn 49, Issue 3, 2005, Pages 247-254

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

^a Hannam University   (South Korea)

^b KT and G Corporation   (South Korea)

Author keywords

Ab initio; Benzyl; CCSD calculation; Tolyl; Tropylium

Indexed keywords

CALCULATIONS; CHEMICAL ACTIVATION; ENERGY BARRIERS; ISOMERS; POSITIVE IONS; QUANTUM THEORY;

AB INITIO; BENZYL; EQUILIBRIUM STRUCTURES; HARMONIC VIBRATIONAL FREQUENCIES; REARRANGEMENT PATHWAYS; TOLYL; TROPYLIUM; ZERO-POINT VIBRATIONAL ENERGIES;

ACTIVATION ENERGY;

EID: 33746339794     PISSN: 10172548     EISSN: 22348530     Source Type: Journal    
DOI: 10.5012/jkcs.2005.49.3.247     Document Type: Article

References (26)

1. Olesik, S.; Baer, T.; Morrow, J. C.; Ridal, J. J.; Buschek, J.; Holmes, J. L. Org. Mass Spectrom. 1989, 24, 1008.
2. Lifshitz, C. Acc. Chem. Soc. 1994, 27, 138.
3. Kim, B. J.; Shin, S. K. J. Chem. Phys. 1997, 106, 1411.
4. Kim, B. J.; Shin, S. K. J. Phys. Chem. A 2002, 106, 9918.
5. Cone, C.; Dewar, J. S.; Landman, D. J. Am. Chem. Soc. 1977, 99, 372.
6. Ignatyev, I. S.; Sundius, T. Chem. Phys. Lett. 2000, 326, 101.
7. McLafferty, F. W.; Bockhoff, F. M. Org. Mass Spectrom. 1979, 14, 181.
8. Cho, Y. S.; Kim, M. S.; Choe, J. C. Int. J. Mass Spectrom. Ion Processes. 1995, 145, 187.
9. Dunbar, R. C.; Lifshitz, C. J Chem. Phys. 1991, 94, 3542.
10. Shin, S. K.; Kim, B. J.; Jarek, R. L.; Han, S. J. Bull Korean Chem. Soc. 2002, 23, 267.
11. Shin, C. H.; Park, K. C.; Kim, B. J.; Kim, S. J. Bull. Korean Chem. Soc., 2002, 23, 337.
12. Lin, C. Y.; Dunbar, R. C. J. Phys. Chem. 1994, 98, 1369.
13. Yamaguchi, Y.; Osamura, Y.; Goddard, J. D.; Schaefer, H. F. A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab initio Molecular Electronic structure Theory; Oxford University Press: New York, 1994.
14. Brooks, B. R.; Laidig, W. D.; Sate, P.; Goddard, J. D.; Yamaguchi, Y.; Schaefer, H. F. J. Chem. Phys. 1980, 72, 4652.
15. Scheiner, A.C.; Scuseria, G. E.; Rice, J. E.; Lee, T. J.; Schaefer, H. F. J. Chem. Phys. 1987, 87, 5361.
16. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
17. Dunning, T. H. J. Chem. Phys. 1970, 53, 2823.
18. Saxe, P.; Yamaguchi, Y.; Schaefer, H. F. J. Chem. Phys. 1982, 77, 5647.
19. Grev, R. S.; Janssen, C. L.; Schaefer, H. F. J. Chem. Phys. 1991, 95, 5128.
20. PSI 2.0.8; 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, PSITECH Inc. Watkinssvills, GA. U.S.A., 1994.
21. Nicolaides, A.; Radom, L. J. Am. Chem. Soc. 1994, 116, 9769.
22. Nicolaides, A.; Radom, L. J. Am. Chem. Soc. 1996, 118, 10561.
23. Jackson, J.-A.; Lias, S. G.; Ausloos, P. J. Am. Chem. Soc. 1977, 99, 7515.
24. Bombach, R.; Dannacher, J.; Stadelmann, J. P. J. Am. Chem. Soc., 1983, 105, 4205.
25. Shin, S. K. Chem, Phys. Lett. 1997, 280, 260.
26. Smith, B. J.; Hall, N. E. Chem. Phys. Lett., 1997, 279, 165.