Intramolecular dynamics of 1,2,3-trifluorobenzene radical anions as studied by OD ESR and quantum-chemical methods

Journal of Physical Chemistry A

Volumn 109, Issue 19, 2005, Pages 4404-4409

  Barlukova, Maria M ^a,b   Beregovaya, Irina V ^c   Vysotsky, Victor P ^c   Shchegoleva, Lyudmila N ^c   Bagryansky, Victor A ^a,b   Molin, Yuri N ^a  

^a INSTITUTE OF CHEMICAL KINETICS AND COMBUSTION   (Russian Federation)

^b NOVOSIBIRSK STATE UNIVERSITY   (Russian Federation)

^c N N VOROZHTSOV NOVOSIBIRSK INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CHEMICAL ANALYSIS; CONCENTRATION (PROCESS); DERIVATIVES; FREQUENCIES; NEGATIVE IONS; PARAMAGNETIC RESONANCE; QUANTUM THEORY; SOLUTIONS; TEMPERATURE DISTRIBUTION;

ELECTRON CAPTURE; ENERGY BARRIERS; POTENTIAL ENERGY SURFACES (PES); RADICAL ANIONS;

MOLECULAR DYNAMICS;

EID: 19944414971     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp050683a     Document Type: Article

References (26)

1. Schastnev, P. V.; Shchegoleva, L. N. Molecular Distortions in Ionic and Excited States; CRC Press: Boca Raton, FL, 1995.
2. Shteingarts, V. D.; Kobrina, L. S.; Bilkis, I. I.; Starichenko, V. F. Chemistry of Fluoroarenes. Reaction Mechanisms, Intermediates;, Nauka: Novosibirsk, 1991 (in Russian).
3. Hasegawa, A.; Shiotani, M.; Hama, Y. J. Phys. Chem. 1994, 98, 1834.
4. Hasegawa, A.; Itagaki, Y.; Shiotani, M. J. Chem. Soc., Perkin Trans. 1997, 2, 1629.
5. Beregovaya, I. V.; Shchegoleva, L. N. Int. J. Quantum Chem. 2002, 88, 481.
6. Vysotsky, V. P.; Salnikov, G. E.; Shchegoleva, L. N. Int. J. Quantum Chem. 2004, 100, 469.
7. Vysotsky, V. P.; Shchegoleva, L. N. J. Struct. Chem. 2003, 44, 946.
8. Molin, Y. N.; Anisimov, O. A. Radiat. Phys. Chem. 1983, 21, 11.
9. Montgomery, J. A., Jr.; Frish, M. A.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822.
10. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
11. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, H.; Koseki, S.; Matsunaga, N.; Su, K.; Nguyen, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
12. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, Keith, J. R. T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision D.4; Gaussian, Inc.: Pittsburgh, PA, 1995.
13. Amos, R. D.; Alberts, I. L.; Andrews, J. S.; Colwell, S. M.; Handy, N. C.; Jaytilaka, D.; Kobayashi, P. J.; Koga, N.; Laidig, K. E.; Maslen, P. E.; Murray, C. W.; Rice, J. E.; Sanz, J.; Simandiras, E. D.; Stone, A. J.; Su, M.-D. CADPAC, The Cambridge Analytic Derivatives Package, Issue 6.5, Cambridge, 2001.
14. MOLDEN, www.cmbi.kun.nl/~schaft/molden/molden.html.
15. Molin, Y. N.; Anisimov, O. A.; Melekhov, V. I.; Smirnov, S. N. Faraday Discuss. Chem. Soc. 1984, 78, 289.
16. Trifunac, A. D.; Werst, D. W. In Radical Ionic Systems; Lund, A., Shiotani, M., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1991; p 195.
17. Duling, D. R. J. Magn. Reson. B 1994, 104, 105.
18. Shchegoleva, L. N.; Beregovaya, I. V.; Schastnev, P. V. Chem. Phys. Lett. 1999, 312, 325.
19. Hino, S.; Seki, K.; Inokuchi, H. Chem. Phys. Lett. 1975, 36, 335.
20. Energy of Chemical Bonds, Ionization Potentials and Electron Affinities; Kondratyev, V. N., Ed.; Nauka: Moscow, 1974 (in Russian).
21. Maier, J. P.; Thommen, F. Chem. Phys. 1981, 57, 319.
22. Lozovoy, V. V.; Grigoryants, V. M.; Anisimov, O. A.; Molin, Y. N.; Schastnev, P. V.; Shchegoleva, L. N.; Bilkis, I. I.; Shteingarts, V. D. Chem. Phys. 1987, 112, 463.
23. Carrington, A.; McLachlan, A. D. Introduction to Magnetic Resonance with Application to Chemistry and Chemical Physics; Harper&Row Publishers: New York, Evanston, and London, 1967.
24. The program written by A. B. Trofimov and H. Köppel.
25. Ellinger, Y.; Pauzat, F.; Barone, V.; Douady, J.; Subra, R. J. Chem. Phys. 1980, 72, 6390.
26. Tachikava, H.; Igarashi, M.; Ishibashi, T. Chem. Phys. Lett. 2002, 352, 113.