Characterization of the chemical behavior of the low excited states through a local chemical potential

Journal of Chemical Theory and Computation

Volumn 5, Issue 9, 2009, Pages 2274-2283

  Morell, Christophe ^a   Labet, Vanessa ^a   Grand, André ^a   Ayers, Paul W ^b   De Proft, Frank ^c   Geerlings, Paul ^c   Chermette, Henry ^d  

^a Rue des Martyrs   (France)

^b MCMASTER UNIVERSITY   (Canada)

^c VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^d UNIVERSITÉ LYON 1   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 73349086248     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct900248a     Document Type: Article

References (52)

1. Geerlings, P.; De Proft, F.; Langenaeaker, W. Chem. Rev. 2003, 103, 1793.
2. Gazquez, J.L.J. Mex. Chem. Soc. 2008, 52, 3.
3. Liu, S. Acta. Phys. Chim. Sin. 2009, 25, 1.
4. Chermette, H.J. Comput. Chem. 1999, 20, 129.
5. Morell, C.; Hocquet, A.; Grand, A.; Jamard-Gregoire, B.J. Mol. Struct. 2008, 46, 849.
6. Morell, C.; Ayers, P.W.; Grand, A.; Guttierez-Oliva, S.; Toro-Labbé, A. Phys. Chem. Chem. Phys. 2008, 20, 7239.
7. Mulliken, R.S.J. Chem. Phys. 1934, 2, 782.
8. Parr, R.G.; Donnelly, R.A.; Levy, M.; Palke, W.E.J. Chem. Phys. 1978, 68, 3801.
9. Parr, R.G.; Pearson, R.G.J. Am. Chem. Soc. 1983, 105, 7512.
10. Fukui, K.; Yonezawa, T.; Nagata, C. Bull. Chem. Soc. Jpn. 1954, 27, 423.
11. Fukui, K.; Yonezawa, T.; Nagata, C.J. Chem. Phys. 1953, 21, 174.
12. Fukui, K.; Yonezawa, T.; Shingu, J.J. Chem. Phys. 1952, 20, 722.
13. Parr, R.G.; Yang, W.T.J. Am. Chem. Soc. 1984, 106, 4049.
14. Yang, W.T.; Parr, R.G.J. Chem. Phys. 1984, 81, 2862.
15. Ayers, P.W.; Levy, M. Theo. Chem. Acc. 2000, 103, 353.
16. Pearson, R.G. Science 1966, 151, 172.
17. Pearson, R.G.J. Am. Chem. Soc. 1963, 85, 3533.
18. Ayers, P.W.; Parr, R.G.; Pearson, R.G.J. Chem. Phys. 2006, 124, 194107.
19. Parr, R.G.; Pearson, R.G.J. Am. Chem. Soc 1983, 105, 7512.
20. Chattaraj, P.K.; Lee, H.; Parr, R.G.J. Am. Chem. Soc. 1991, 113, 1855.
21. Ayers, P.W. Faraday Discuss. 2007, 135, 161.
22. Ayers, P.W.J. Chem. Phys. 2005, 122, 141102.
23. De Proft, F.; Fias, S.; Van Alsenoy, C.; Geerlings, P.J. Phys. Chem. A 2005, 109, 6335.
24. Sengupta, D.; Chandra, A.K.; Nguyen, M.T.J. Org. Chem. 1997, 62, 6404.
25. Mendez, F.; Garcia-Garibay, M.A.J. Org. Chem. 1999, 64, 7061.
26. Chattaraj, P.K.; Poddar, A.J. Phys. Chem. A 1998, 102, 9944.
27. Chattaraj, P.K.; Poddar, A.J. Phys. Chem. A 1999, 103, 1274.
28. Chattaraj, P.K.; Poddar, A.J. Phys. Chem. A 1999, 103, 8691.
29. Frank, J. Faraday Soc. 1926, 21, 536.
30. Condon, E. Phys. Rev. 1926, 27, 640.
31. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
32. Nagy, A. Int. J. Quantum Chem. 1998, 70, 681.
33. Chattaraj, P.K.; Ghosh, S.K.; Liu, S.; Parr, R.G. Int. J. Quantum Chem. 1996, 60, 535.
34. Gross, E.K.U.; Oliveira, L.N.; Kohn, W. Phys. Rev. A 1988, 37, 2809.
35. Gross, E.K.U.; Oliveira, L.N.; Kohn, W. Phys. Rev. A 1988, 37, 2806.
36. Ayers, P.W. Ph.D. Thesis dissertation.
37. Levy, M.; Nagy, A. Phys. Rev. Lett. 1999, 83, 4361.
38. Ayers, P.W.; Levy, M. Submitted.
39. Ayers, P.W. Theo. Chem. Acc. 2007, 118, 371.
40. Liu, S.; De Proft, F.; Parr, R.G.J. Phys. Chem. A 1997, 101, 6991.
41. Ayers, P.W.; Parr, R.G.J. Phys. Chem. A 2000, 104, 2211.
42. Morell, C.; Grand, A.; Toro-Labbé, A.J. Phys. Chem. A 2005, 109, 205.
43. Morell, C.; Grand, A.; Toro-Labbé, A. Chem. Phys. Lett. 2006, 425, 342.
44. Ayers, P.W.; Morell, C.; De Proft, F.; Geerlings, P. Eur. J. Chem. 2007, 13, 8240.
45. Gaussian 03, Revision B.3, Frisch, M.J. Trucks, G.W. Schlegel, H.B. Scuseria, G.E. Robb, M.A. Cheeseman, J.R. Montgomery, J.A., Jr., 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. Adamo, C. Jaramillo, J. Gomperts, R. Stratmann, R.E. Yazyev, O. Austin, A.J. Cammi, R. Pomelli, C. Ochterski, 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, Inc.: Pittsburgh, PA, 2003.
46. Broeker, J.L.; Eksterowicz, J.E.; Belk, A.J.; Houk, K.N.J. Am. Chem. Soc. 1995, 117, 1847.
47. De Proft, F.; Fias, S.; Van Alsenoy, C.; Geerlings, P.J. Phys. Chem. A 2005, 109, 6335.
48. Jaque, P.; Toro-Labbé, A.; Geerlings, P.; De Proft, F.J. Phys. Chem. A 2009, 113, 332.
49. Ogata, M.; Watanabe, H.; Kano, H. Tetrahedron Lett. 1967, 533.
50. Schenck, G.O.; Hartman, W.; Steinmetz, R. Chem. Ber. 1963, 96, 498.
51. Gagnaire, D.; Payo-Subiza, E. Bull. Soc. Chim. Fr. 1963, 2623.
52. D'auria, M.; Emunuele, L.; Racioppi, R.J. Photochem. Photobiol. 2005, 163, 103.