Electron affinities, gas phase acidities, and potential energy curves: Benzene

International Journal of Quantum Chemistry

Volumn 107, Issue 5, 2007, Pages 1115-1125

  Jalbout, A F ^a   Trzaskowski, B ^b   Chen, E C M ^c,d   Chen, E S ^d,e   Adamowicz, Ludwik ^b  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b University of Arizona   (United States)

^c UNIVERSITY OF HOUSTON CLEAR LAKE   (United States)

^d Wentworth Foundation   (United States)

^e UNIVERSITY OF HOUSTON   (United States)

Author keywords

Ab initio; Benzene anion; Density functional theory; HIMPEC

Indexed keywords

ACIDITY; DENSITY FUNCTIONAL THEORY; ELECTRON AFFINITY; NEGATIVE IONS; POTENTIAL ENERGY SURFACES;

BENZENE ANIONS; GAS PHASE ACIDITIES; NEGATIVE ION STATES; QUANTUM MECHANICAL CROSSING;

BENZENE;

EID: 33847742614     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21237     Document Type: Article

References (46)

1. Streitweiser, A. Molecular Orbital Theory for Organic Chemists; Wiley: New York, 1961.
2. Bergman, I. Trans Faraday Soc 1956, 52, 690.
3. Wentworth, W. E.; Becker R. S. J. Am. Chem. Soc. 1962, 84, 4263.
4. Briegleb, G. Angew Chem Int Ed 1964, 3, 617.
5. Wentworth, W. E.; Chen, E. C. M; Lovelock, J. E. J Phys Chem 1966, 70, 445.
6. Chen, E. C. M.; Becker, R. S. J Chem Phys 1966, 1, 2403.
7. Chen, E. S. D.; Chen, E. C. M.; Sane, N.; Talley, L.; Kozanecki, N; Shultze, S. J Chem Phys 1999, 110, 9319.
8. Chen, E. C. M.; Chen, E. S. D. J Chromatogr A 2002, 952, 173.
9. Chen, E. C. M.; Chen, E. S. D. J Chromatogr A 2004, 1037, 83.
10. Chen, E. S.; Chen, E. C. M The Electron Capture Detector and the Study of Reactions with Thermal Electrons; Wiley: New York, 2002.
11. Jordan, K. D.; Burrow, P. D. Chem Rev 1987, 87, 557.
12. Fukuda, E. K.; McIver, R. T. J Am Chem Soc 1985, 107, 2291.
13. Kebarle, P.; Chowhury, S. Chem Rev 1987, 87, 513.
14. Crocker, L.; Wang, T. B.; Kebarle, P. J Am Chem Soc 1993, 115, 7818.
15. Christodoulides, A. A.; McCorkle, D. L.; Christophorou, L. G. Electron Affinities of Atoms, Molecules and Radicals in Electron-Molecule Interactions and Their Applications; Academic Press: New York, 1984.
16. National Institute of Standards and Technology (NIST) Chemistry WebBook; 2005 (http://webbook.nist.gov/).
17. Reinstra-Kiracofe, J. C.; Tschumper, G. S.; Schaefer, H. F.; Nandi, S.; Ellison, G. B. Chem Rev 2002, 102, 231.
18. Dewar, M. J. S The Molecular Orbital Theory of Organic Chemistry; McGraw-Hill: New York, 1969.
19. Dewar, M. J. S.; Hashmall, J. A.; Trinajstic, N. J Am Chem Soc 1970, 92, 5555.
20. Kunii, T. L.; Kuroda, H. Theor Chim Acta 1968, 11, 97.
21. Younkin, J. M.; Smith, L. J.; Compton, R. N. Theor Chim Acta 1976, 41, 157.
22. Chen, E. C. M.; Chen, E. S. J Phys Chem A 2002, 106, 6665.
23. Herschbach, D. R.; Laurie, V. W. J Chem Phys 1961, 35, 458.
24. Person, W. B. J Chem Phys 1963, 38, 109.
25. Herschbach, D. R. Adv Chem Phys 1966, 10, 319.
26. Chen, E. C. M.; Chen, E. S. J Chem Phys 2004, 120, 6312.
27. Chen, E. C. M.; Chen, E. S. J Phys Chem A 2004, 108, 5069.
28. Chen, E. C. M.; Chen, E. S. J Mol Struct 2005, 737, 231.
29. Lesk, A. M. Phys Rev 1968, 171, 7.
30. (a) Maeyama, T.; Oikawa, T.; Seguchi, K.; Mikami, N. J Phys Chem A 1997, 101, 8371;
31. (b) Gulley, R. J.; Lunt, S. L.; Ziesel, J.-P.; Field, D. J Phys B 1998, 31, 2735;
32. (c) Gaffney, K. J.; Wong, C. M.; Liu, S. H.; Miller, A. D.; McNeil, J. D.; Harris, C. B. Chem Phys 2000, 251, 99.
33. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Octerski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03; Revision C.02; Gaussian: Wallingford, CT, 2004.
34. (a) Foresman, J. B.; Frisch, A. E. Exploring Chemistry with Electronic Structure Methods; 2nd ed.; Gaussian: Pittsburgh, PA, 1996;
35. (b) Jalbout, A. F., Nazari, F., Turker, L. J Mol Struct (Theochem) 2004, 1, 627.
36. Field, D.; Ziesel, J-P; Lunt, S. L.; Parthasarathy, R.; Suess, L.; Hill, S. B.; Dunning, F. B.; Lucchese, R. R.; Gianturco, F. A. J Phys B 2001, 34, 4371.
37. Mitsui, M.; Nakajima, A. J Chem Phys 2001, 115, 5707.
38. Le Barbu, K.; Schiedt, J.; Weinkauf, R.; Schlag, E. W.; Niles, J. M.; Xu, S.-J.; Thomas O. C; Bowen, K. H. J Chem Phys 2002, 116, 9663.
39. Jalbout, A. F.; Adamowicz, L. J Chem Phys 2002, 116, 9672.
40. Song, J. K.; Lee, N. K.; Han, S. Y.; Kim, S. K. J Chem Phys 2002, 117, 9973.
41. Marasas, R. A.; Iyoda, T.; Miller, J. R. J Phys Chem A 2003, 107, 2033.
42. Ueberfluss, C. Doctoral dissertation; University München: München, 2004.
43. Tschurl, M.; Boesl, U. Int J Mass Spectrom 2006, 249, 364.
44. Ghosh, P.; Chawla, B.; Joshi, P. V.; Jaffe, S. B. Energy Fuels 2006, 20, 609.
45. Gunion, R. F.; Gilles, M. K.; Polak, M. L.; Lineberger, W. C. Int J Mass Spectrom Ion Proc 1992, 117, 601.
46. Jalbout, A. F.; Adamowicz, L. Adv Quantum Chem (Book Series; Sabin, J., Ed.), 2006, 51, 1 (in press).