Dibenzo-p-dioxin. An ab initio CASSCF/CASPT2 atudy of the π-π* and n-π* valence excited states

Journal of Physical Chemistry A

Volumn 109, Issue 36, 2005, Pages 8209-8217

  Ljubić, Ivan ^a   Sabljić, Aleksandar ^a  

^a RUDER BO KOVI INSTITUTE   (Croatia)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONS; PERTURBATION TECHNIQUES;

ELECTRONIC SPECTRUM; EXCITATION ENERGY; OSCILLATOR STRENGTH;

GROUND STATE;

DIBENZO(1,4)DIOXIN; DIOXIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTROCHEMISTRY; KINETICS; MATHEMATICS;

DIOXINS; ELECTROCHEMISTRY; KINETICS; MATHEMATICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION;

EID: 25444509282     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp051867s     Document Type: Article

References (63)

1. (a) Sax's Dangerous Properties of Industrial Materials, 10th ed.; Lewis, R. J., Sr., Ed.; John Wiley & Sons: 2000; Vols. 1-3.
2. (b) Shepard, B. M.; Young, A. L. In Human and Environmental Risks of Chlorinated Dioxins and Related Compounds; Tucker, R. E., Young, A. L., Gray, A. P., Eds.; Plenum Press: New York, 1983.
3. (c) Kociba, R. J.; Cabey, O. Chemosphere 1985, 14, 649.
4. (d) Aylward, L. L.; Hays, S. M.; Karch, N. J.; Paustenbach, D. J. Environ. Sci. Technol. 1996, 30, 3534.
5. (e) Grassman, J. A.; Masten, S. A.; Walker, N. J.; Lucier, G. W. Environ Health Perspect. 1998, 106, 761.
6. (f) Hassoun, E. A.; Stohs, S. J. Comp. Biochem. Physiol. 1996, 113C, 393.
7. (g) Mackie, D.; Liu, J.; Loh, Y.-S.; Thomas, V. Environ. Health Perspect. 2003, 111, 1145.
8. (h) Williamson, M. A.; Gasiewicz, T. A.; Opanashuk, L. A. Toxicol. Sci. 2005, 83, 340.
9. Rappe, C.; Öberg, L. G.; Andersson, R. Organohalogen Compd. 1999, 43, 249.
10. Rappe, C. Pure Appl. Chem. 1996, 68, 1781.
11. Yoneda, K.; Ikeguchi, T.; Yagi, Y.; Tamade, Y.; Omori, K. Chemosphere 2002, 46, 1309.
12. (a) Atkinson, R. Atmospheric chemistry of PCBs, PCDDs, and PCDFs. In Chlorinated Organic Micropollutants: Issues in Environmental Science and Technology; Hester, R. E., Harrison, R. M., Eds.; The Royal Society of Chemistry: Cambridge, U.K., 1996.
13. (b) Baker, J. I.; Hites, R. A. Environ. Sci. Technol. 2000, 34, 2879.
14. (a) Shiu, W. Y.; Doucette, W.; Gobas, F. A. P. C.; Andren, A.; Mackay, D. Environ. Sci. Technol. 1988, 22, 651.
15. (b) Sabljić, A. Chemosphere 2001, 43, 363.
16. Fuster, G.; Schumacher, M.; Domingo, J. L. Environ. Sci. Pollut. R. 2002, 9, 241.
17. Ogura, I. Organohalogen Compd. 2004, 66, 3376.
18. (a) Khasawneh, I. M.; Winefordner, J. D. Talanta 1988, 35, 267.
19. (b) Funk, D. J.; Oldenburg, R. C.; Dayton, D.-P.; Lacosse, J. P.; Draves, J. A.; Logan, T. J. Appl. Spectrosc. 1995, 49, 105.
20. Klimenko, V. G.; Nurmukhametov, R. N. J. Fluoresc. 1998, 8, 129.
21. Harada, H.; Tanaka, M.; Murakami, M.; Shimizu, S.; Yatsuhashi, T.; Nakashima, N.; Sakabe, S.; Izawa, Y.; Tojo, S.; Majima, T. J. Phys. Chem. A 2003, 107, 6580.
22. Baba, M.; Doi, A.; Tatamitani, Y.; Kasahara, S.; Katô, H. J. Phys. Chem. A. 2004, 108, 1388.
23. (a) Klimenko, V. G.; Nurmukhametov, R. N.; Gastilovich, E. A. Opt. Spectrosc. 1997, 83, 84.
24. (b) Gastilovich, E. A.; Klimenko, V. G.; Korol'kova, N. V.; Rauhut, G. Chem. Phys. 2001, 270, 41.
25. Gastilovich, E. A.; Klimenko, V. G.; Korol'kova, N. V.; Nurmukhametov, R. N. Chem. Phys. 2002, 282, 265.
26. (a) Schutte, C. J. H.; Bertie, J. E.; Bunker, P. R.; Hougen, J. T.; Mills, I. M.; Watson, J. K. G.; Winnewisser, B. P. Pure Appl. Chem. 1997, 69, 1633.
27. (b) Schutte, C. J. H.; Bertie, J. E.; Bunker, P. R.; Hougen, J. T.; Mills, I. M.; Watson, J. K. G.; Winnewisser, B. P. Pure Appl. Chem. 1997, 69, 1641.
28. Grainger, J.; Reddy, V. V.; Patterson, D. G., Jr. Appl. Spectrosc. 1988, 42, 643.
29. Colonna, F. P.; Distefano, G.; Galasso, V.; Irgolic, K. J.; King, C. E.; Pappalardo, G. C. J. Organomet. Chem. 1978, 146, 235.
30. Davies, M.; Swain, J. Trans. Faraday. Soc. 1971, 67, 1637.
31. Rauhut, G.; Pulay, P. J. Am. Chem. Soc. 1995, 117, 4167.
32. Wratten, R. J.; Ali, M. A. Mol. Phys. 1967, 13, 233.
33. Lamotte, B.; Berthier, G. J. Chim. Phys. 1966, 63, 369.
34. Zimmermann, R.; Boesl, U.; Lenoir, D.; Kettrup, A.; Grebner, Th. L.; Neusser, H. J. Int. J. Mass Spectrom. Ion Processes 1995, 145, 97.
35. (a) Roos, B. O.; Taylor, P. R.; Siegbahn, P. E. M. Chem. Phys. 1980, 48, 157.
36. (b) Roos, B. O. Multiconfigurational (MC) Self-Consistent Field (SCF) Theory. In European Summerschool in Quantum Chemistry, Book II; Roos, B. O., Widmark, P.-O., Eds.; Lund University: Lund, Sweden, 2000; pp 285-360.
37. Andersson, K.; Malmqvist, P.-Å.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
38. (a) Ljubić, I.; Sabljić, A. J. Phys. Chem. A 2002, 106, 4745.
39. (b) Ljubić, I.; Sabljić, A. Chem. Phys. 2005, 309, 157.
40. Ljubić, I.; Sabljić, A. J. Phys. Chem. A 2005, 109, 2381.
41. Ljubić, I.; Sabljić, A. Chem. Phys. Lett. 2004, 385, 214.
42. Roos, B. O.; Andersson, K.; Fülscher, M. P.; Serrano-Andrés, L.; Pierloot, K.; Merchán, M.; Molina, V. J. Mol. Struct. THEOCHEM 1996, 388, 257.
43. Roos, B. O.; Andersson, K.; Fülscher, M. P.; Malmqvist, P.-Å.; Serrano-Andrés, L.; Pierloot, K.; Merchán, M. Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy; In Advances in Chemical Physics: New Methods in Computational Quantum Mechanics; Prigogine, I., Rice, S. A., Eds.; John Wiley & Sons: New York, 1996; Vol. XCIII: 219.
44. (a) Lee, J. E.; Choi, W.; Mhin, B. J.; Balasubramanian, K. J. Phys. Chem. A 2004, 108, 607.
45. (b) Kim, S.; Kwon, Y.; Lee, J.-P.; Choi, S.-Y.; Choo, J. J. Mol. Struct. 2003, 655, 451.
46. (c) Hirokawa, S.; Imasaka, T.; Urakami, Y. J. Mol. Struct. THEOCHEM 2003, 622, 229.
47. (d) Wang, Z. Y.; Zhai Z. C.; Wang L. S.; Chen J. L.; Kikuchi O.; Watanabe T. J. Mol. Struct. THEOCHEM 2004, 672, 97.
48. (e) Taylor, P. H.; Yamada, T.; Neuforth, A. Chemosphere 2005, 58, 243.
49. (f) Mizukami, Y. J. Mol. Struct. THEOCHEM 2005, 713, 15.
50. Andersson, K. Theor. Chim. Acta 1995, 91, 31.
51. Anglada, J. M.; Bofill, J. M. Chem. Phys. Lett. 1995, 243, 151.
52. Roos, B. O.; Andersson, K. Chem. Phys. Lett. 1995, 245, 215.
53. Forsberg, N.; Malmqvist, P.-Å. Chem. Phys. Lett. 1997, 274, 196.
54. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
55. Fülscher, M. P.; Roos, B. O. Theor. Chim. Acta 1994, 87, 403.
56. Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222.
57. (a) Malmqvist, P.-Å. Int. J. Quantum Chem. 1986, 30, 479.
58. (b) Malmqvist, P.-Å.; Roos, B. O. Chem. Phys. Lett. 1989, 155, 189.
59. Schaftenaar, G.; Noordik, J. H. J. Comput.-Aided Mol. Des. 2000, 14, 123.
60. (a) Senma, M.; Taira, Z.; Taga, T.; Osaki, K. Cryst. Struct. Commun. 1973, 2, 311.
61. (b) Singh, P.; McKinney, J. D. Acta Crystallogr. 1978, B34, 2956.
62. Ryzhikov, M. B.; Rodionov, A. N.; Stepanov, A. N. Zh. Fiz. Khim. 1989, 63, 2125 (in Russian).
63. McHale, J. L. Molecular Spectroscopy; Prentice Hall: Englewood Cliffs, NJ, 1999; pp 167-170.