Electron affinities of polycyclic aromatic hydrocarbons by means of B3LYP/6-31+G* calculations

Journal of Physical Chemistry A

Volumn 110, Issue 20, 2006, Pages 6482-6486

  Modelli, Alberto ^a   Mussoni, Laura ^a   Fabbri, Daniele ^a  

^a UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ANALYSIS; CHEMICAL BONDS; NEGATIVE IONS; REACTION KINETICS; REDUCTION; SOLUTIONS;

ADIABATIC ELECTRON AFFINITIES (AEA); ANTHRACENE; ELECTRON AFFINITIES; GAS-PHASE;

POLYCYCLIC AROMATIC HYDROCARBONS;

BENZO[K]FLUORANTHENE; CYCLOPENTA(C,D)PYRENE; FLUORENE DERIVATIVE; POLYCYCLIC AROMATIC HYDROCARBON; PYRENE DERIVATIVE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; ISOMERISM;

ALGORITHMS; COMPUTER SIMULATION; ELECTRONS; FLUORENES; ISOMERISM; MOLECULAR STRUCTURE; POLYCYCLIC HYDROCARBONS, AROMATIC; PYRENES;

EID: 33745745528     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0605911     Document Type: Article

References (47)

1. Jacob, J. Pure Appl. Chem. 1996, 68, 301.
2. Howsman, M.; Jones, K. C. Sources of PAHs in the Environment. In The Handbook of Environmental Chemistry; Neilson, A. H., Ed.; Springer-Verlag: New York, 1998; Vol. 3.1, Chapter 4, pp 137-174.
3. Neff, J. M. Polycyclic Aromatic Hydrocarbons in the Ocean. In Bioaccumulation in Marine Organisms; Elsevier: New York, 2004; Chapter 15, pp 241-318.
4. Franz, T. P.; Eisenreich, S. Environ. Sci. Technol. 1998, 32, 1771.
5. Salau, J. S. I.; Tauler, R.; Bayona, J. M.; Tolosa, I. Environ. Sci. Technol. 1997, 31, 3482.
6. Arfsten, D. P.; Schaeffer, D. J.; Mulveny, D. C. Ecotoxicol. Environ. Saf. 1996, 33, 1.
7. Bohem, P. D.; Page, D. S.; Gilfillan, E. S.; Bence, A. E.; Burns, W.; Mankiewicz, P. J. Environ. Sci. Technol. 1998, 32, 567.
8. Stracquadanio, M.; Bergamini, D.; Massaroli, E.; Trombini, C. J. Environ. Monit. 2005, 7, 910.
9. Fabbri, D.; Vassura, I.; Sun, C.-G.; Snape, C. E.; McRae, C.; Fallik, A. E. Mar. Chem. 2003, 84, 123.
10. Harvey, R. G. Polycyclic Aromatic Hydrocarbons; Wiley-VCH; New York, 1997.
11. Ferreira, M. M. C. Chemosphere 2001, 44, 125.
12. Veith, G. D.; Mekenyan, O. G.; Ankley, G. T.; Call, D. J. Chemosphere 1995, 30, 2129.
13. Newsted, J. L.; Giesy, J. P. Environ. Toxicol. Chem. 1987, 6, 445.
14. Lewis, D. F. V.; Parke, D. V. Mutat. Res. 1995, 328, 207.
15. Koopmans, T. Physica 1934, 1, 104.
16. de Lima Ribeiro, F. A.; Ferreira, M. M. C. J. Mol. Struct.: Theochem. 2005, 719, 191.
17. Hellemans, A. Science 2000, 287, 946.
18. Eherenfreund, P. Science 1999, 283, 1123.
19. Henning, T.; Salama, F. Science 1998, 282, 2204.
20. Hudgins, D. M.; Bauschlicher, C. W.; Allamandola, L. J.; Fetzer, J. C. J. Phys. Chem. A 2000, 104, 3655.
21. Rientra-Kiracofe, J. C.; Barden, C. J.; Brown, S. T.; Schaefer, H. F., III. J. Phys. Chem. A 2001, 105, 524.
22. Rhead, M. M.; Hardy, S. A. Fuel 2003, 82, 385.
23. Tancell, P. J.; Rhead, M. M.; Pemberton, R. D.; Braven, J. Environ. Sci. Technol. 1995, 29, 2871.
24. Koper, C.; Sarobe, M.; Jenneskens, L. W. Phys. Chem. Chem. Phys. 2004, 6, 319.
25. Otero-Lobato, M. J.; Kaats-Richters, V. E. M.; Koper, C.; Vlietstra, E. J.; Havenith, R. W. A.; Jenneskens, L. W.; Seinen, W. Mutat. Res./ Genet. Toxicol. Environ. Mutagen. 2005, 581, 115.
26. Sahali, Y.; Kwon, H.; Skipper, P. L.; Tannenbaum, S. N. Chem. Res. Toxicol. 1992, 5, 157.
27. Otero-Lobato, M. J.; Jenneskens, L. W.; Seinen, W. Mutat. Res. 2004, 559, 105.
28. Fabbri, D.; Baravelli, V.; Giannotti, K.; Donnini, F.; Fabbri, E. Chemosphere, in press.
29. Dunning, T. H., Jr.; Peterson, K. A.; Woon, D. E. Basis Sets: Correlation Consistent Sets. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed; John Wiley: Chichester, 1998.
30. Burrow, P. D.; Howard, A. E.; Johnston, A. R.; Jordan, K. D. J. Phys. Chem. 1992, 96, 7570.
31. Staley, S. S.; Strnad, J. T. J. Phys. Chem. 1994, 98, 161.
32. Modelli, A.; Hajgató, B.; Nixon, J. F.; Nyulászi, L. J. Phys. Chem. A 2004, 108, 7440.
33. Modelli, A. Phys. Chem. Chem. Phys. 2003, 5, 2923.
34. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
35. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
36. Burrow, P. D.; Michejda, J. A.; Jordan, K. D. J. Chem. Phys. 1987, 86, 9.
37. Crocker, L.; Wang, T.; Kebarle, P. J. Am. Chem. Soc. 1993, 115, 7818.
38. Schiedt, J.; Weinkauf, R. Chem. Phys. Lett. 1997, 266, 201.
39. Becker, R. S.; Chen, E. J. Chem. Phys. 1966, 45, 2403.
40. Wentworth, W. E.; Becker, R. S. J. Am. Chem. Soc. 1962, 84, 4263.
41. Tschurl, M.; Boesl, U. Int. J. Mass Spectrom. 2006, 249-250, 364.
42. Lyons, L. E.; Morris, G. C.; Warren, L. J. J. Phys. Chem. 1968, 72, 3677.
43. Michl, J. J. Mol. Spectrosc. 1969, 30, 66.
44. Wojnarovits, L.; Foldiak, G. J. Chromatogr. A. 1981, 206, 511.
45. Lyapustina, S. A.; Xu, S.; Nilles, J. M.; Bowen, K. H. J. Chem. Phys. 2000, 112, 6643.
46. Modelli, A.; Mussoni, L., in preparation.
47. CRC Handbook of Chemistry and Physics, 76th ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, New York, London, Tokyo, 1995-96.