Theoretical estimation of the electron affinity of enolate radicals

International Journal of Quantum Chemistry

Volumn 109, Issue 5, 2009, Pages 1031-1035

  González Rivas, Nelly ^a   Cedillo, Andrés ^a  

^a DEPARTAMENTO DE QUÍMICA   (Mexico)

Author keywords

Electron affinity; Enolate anions; Enolate radicals; Ionization potential

Indexed keywords

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONS; IONIZATION POTENTIAL; OLEFINS;

CARBON RINGS; DOUBLE BONDS; ENOLATE ANIONS; ENOLATES; GASPHASE; METHYL GROUP; SUBSTITUTED COMPOUNDS; THEORETICAL ESTIMATION;

ELECTRON AFFINITY;

EID: 63849207410     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21909     Document Type: Article

References (25)

1. Carey, F. A.; Sundberg, R. J. Advanced Organic Chemistry. Part A: Structure and Mechanism, 4th ed.; Plenum: New York, 1990.
2. Rienstra-Kiracofe, J. C.; Tschumper, G. S.; Schaefer, H. F., III. Chem Rev 2002, 102, 231.
3. Jordan, K. D.; Burrow, P. D. Chem Rev 1987, 87, 557.
4. Szarka, A. Z.; Curtiss, L. A.; Meller, J. R. Chem Phys 1999, 246, 147.
5. Tozer, D. J.; De Proft, F. J Phys Chem A 2005, 109, 8923.
6. Vargas, R.; Garza, J.; Cedillo, A. J Phys Chem A 2005, 109, 8880.
7. González-Rivas, N.; Cedillo, A. J Chem Sci 2005, 117, 555.
8. Rak, J.; Skurski, P.; Simons, J.; Gutowski, M. J Am Chem Soc 2001, 123, 11695.
9. Rodriquez, C. Cunje, A.; Shoeib, T.; Chu, I. K.; Hopkinson, A. C. Siu, K. W. M. J Phys Chem A 2000, 104, 5023.
10. Sola, M.; Toro-Labbé, A. J Phys Chem A 1999, 103, 8847.
11. Cardenas-Jirón, G. I.; Toro-Labbé, A. J Mol Struct (Theochem) 1997, 390, 79.
12. Cardenas-Jirón, G. I.; Lahsen, J.; Toro-Labbe, A. J Phys Chem 1995, 99, 5325.
13. Cioslowski, J. J Am Chem Soc 1991, 113, 6756.
14. Wong, M. W.; Wiberg, K. B.; Frisch, M. J. J Am Chem Soc 1992, 114, 1645.
15. Tsuchiya, Y.; Tamura, T.; Fuji, M.; Ito, M. J Phys Chem 1998, 92, 1760.
16. Beak, P.; Covington, J. B.; Smith, S. G.; White, J. M.; Zeigler, J. M. J Org Chem 1980, 45, 1354.
17. Heinrich, N.; Koch, W.; Frenking, G.; Schwarz, H. J Am Chem Soc 1986, 108, 593.
18. Jalbout, A. F. Mol Phys 2002, 24, 3785.
19. Cubbage, J. W.; Jenks, W. S. J Phys Chem A 2001, 105, 10588.
20. Alkorta, I.; Elguero, J. Tetrahedron Lett 2004, 45, 4127.
21. Walthall, D. A.; Karty, J. M.; Romer, B.; Ursini, O.; Brauman, J. I. J Phys Chem A 2005, 109, 8785.
22. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford: New York, 1989.
23. Apra, E.; Windus, T. L.; Straatsma, T. P.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M. T.; Pollack, L.; Kowalski, K.; Harrison, R. J.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Auer, A. A.; Brown, E.; Cisneros, G.; Fann, G. I.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J. A.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7; Pacific Northwest National Laboratory: Richland, Washington, 2005.
24. Gilles, M. K.; Polak, M. L.; Lineberger, W. C. J Chem Phys 1992, 96, 8012.
25. Brinkman, E. A.; Berger, S.; Marks, J.; Brauman, J. I. J Chem Phys 1993, 99, 7586.