Radical cations of tetrahydropyran and 1,4-dioxane revisited: Quantum chemical calculations and low-temperature EPR results

Physical Chemistry Chemical Physics

Volumn 5, Issue 15, 2003, Pages 3133-3139

  Naumov, Sergej ^a   Janovský, Igor ^a   Knolle, Wolfgang ^a   Mehnert, Reiner ^a  

^a LEIBNIZ INSTITUTE OF SURFACE ENGINEERING IOM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DIOXANE; FREON; RADICAL; TETRAHYDROPYRAN DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; ELECTRON SPIN RESONANCE; ELECTRONICS; ENERGY; LOW TEMPERATURE; MOLECULAR DYNAMICS; PROTON TRANSPORT; QUANTUM CHEMISTRY; RADIOLYSIS;

EID: 0042570264     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b303868h     Document Type: Article

References (32)

1. D. Cremer and J. A. Pople, J. Am. Chem. Soc., 1975, 97, 1354-1358.
2. F. Freeman, M. L. Kasner and W. J. Hehre, J. Chem. Phys., 2001, 105, 10 123-10 132.
3. L. D. Snow, J. T. Wang and F. Williams, J. Am. Chem. Soc., 1982, 104, 2062-2064.
4. M. C. R. Symons and B. W. Wren, J. Chem. Soc., Perkin Trans. 2, 1984, 511-522.
5. C. J. Rhodes and M. C. R. Symons, J. Chem. Soc., Faraday Trans., 1988, 84, 4501-4507.
6. L. Bonazzola, J.-P. Michaut and J. Roncin, New J. Chem., 1994, 18, 1163-1167.
7. V. N. Belevskii, S. I. Belopushkin, V. I. Feldman and Yu. N. Rakitin, Dokl. Akad. Nauk SSSR, 1985, 282, 1161-1965.
8. L. Sjöqvist, A. Lund and J. Maruani, Chem. Phys., 1988, 125, 293-298.
9. L. Sjöqvist, N. P. Benetis, A. Lurid and J. Maruani, Chem. Phys., 1991, 156, 457-464.
10. M. Lindgren and M. Shiotani, in Radical ionic systems, ed. A. Lund and M. Shiotani, Kluwer Academic Publishers, Dordrecht, 1991, p. 125.
11. I. Janovský, S. Naumov, W. Knolle and R. Mehnert, Radiat. Phys. Chem., 2003, 67, 237-241.
12. D. R. Duling, J. Magn. Reson. Ser. B, 1994, 104, 105-110.
13. W. Knolle, I. Janovský, S. Naumov and S. Mehnert, J. Chem. Soc., Perkin Trans. 2, 1999, 2447-2453.
14. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle and J. A. Pople, GAUSSIAN 98 (Revision A.11), Gaussian, Inc., Pittsburgh, PA, 2001.
15. A. D. Becke, J. Chem. Phys., 1993, 98, 5648-5652.
16. A. D. Becke, J. Chem. Phys., 1996, 104, 1040-1046.
17. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1987, 37, 785-789.
18. M. J. Frisch, M. Head-Gordon and J. A. Pople, Chem. Phys. Lett., 1990, 166, 281-289.
19. W. Knolle, V. I. Feldman, I. Janovský, S. Naumov, R. Mehnert, H. Langguth, F. F. Shukhov and A. Yu. Orlov, J. Chem. Soc., Perkin Trans. 2, 2002, 687-699.
20. S. Naumov, A. Barthel, J. Reinhold, F. Dietz, J. Geimer and D. Beckert, Phys. Chem. Chem. Phys., 2000, 2, 4207-4211.
21. J. Geimer, K. Bernhard, S. Naumov and D. Beckert, Phys. Chem. Chem. Phys., 2002, 4, 1738-1745.
22. S. Naumov, J. Reinhold and D. Beckert, Phys. Chem. Chem. Phys., 2003, 5, 64-72.
23. S. Naumov, I. Janovský, W. Knolle and R. Mehnert, Radiat. Phys. Chem., 2003, 67, 243-246.
24. S. Humbel and P. C. Hiberty, J. Mol. Struct. (THEOCHEM), 1998, 424, 57-65.
25. H. Kubodera, T. Shida and K. Shimokoshi, J. Phys. Chem., 1981, 85, 2583-2586.
26. S. Naumov, I. Janovský, W. Knolle and R. Mehnert, Nucl. Instrum. Methods B, 2003, in press.
27. A. Hudson and K. D. J. Root, Tetrahedron, 1969, 25, 5311-5317.
28. A. J. Dobbs, B. C. Gilbert and R. O. C. Norman, J. Chem. Soc. A, 1971, 124-135.
29. S. D. Rychnovsky, J. P. Powers and T. J. LePage, J. Am. Chem. Soc., 1992, 114, 8375-8384.
30. V. I. Feldman, Acta Chem. Scand., 1997, 51, 181-192.
31. C. Glidewell, J. Chem. Soc. Perkin Trans 2, 1983, 1285-1288.
32. V. N. Belevskii, S. I. Belopushkin and N. D. Chuvylkin, High Energy Chem., 1998, 32, 171-180.