The n → π* transition in nitroso compounds: A TD-DFT study

Chemical Physics Letters

Volumn 420, Issue 4-6, 2006, Pages 529-533

  Jacquemin, Denis ^a,b   Perpète, Eric A ^a,b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b FUND FOR SCIENTIFIC RESEARCH   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

DEVIATION; NITROSO SPECIES; SOLVENT EFFECTS; TRANSITION ENERGIES;

ABSORPTION; DISCRETE FOURIER TRANSFORMS; ERRORS; PROBABILITY DENSITY FUNCTION; SOLVENTS; SPECTRUM ANALYSIS;

NITROGEN COMPOUNDS;

EID: 33644667789     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.01.031     Document Type: Article

References (35)

1. H. Zarbl, S. Sukumar, A.V. Arthur, D. Martin-Zanca, and M. Barbacid Nature 315 1985 381
2. W.G. Rice, C.A. Schaeffer, B. Harten, F. Villinger, T.L. South, M.F. Summers, L.E. Henderson, L.O. Bess, J.W. Arthur, J.S. McDougal, S.L. Orloff, J. Mendeleyev, and E. Kun Nature 361 1993 473
3. S.S. Mirvish Cancer Lett. 97 1995 271
4. J. Lee, L. Chen, A.H. West, and G.B. Richter-Addo Chem. Rev. 102 2002 1019
5. W. Adam, and O. Krebs Chem. Rev. 103 2003 4131
6. G.B. Gowenloch, and G.B. Richter-Addo Chem. Rev. 104 2004 3315
7. H. Zollinger Color Chemistry, Syntheses, Properties and Applications of Organic Dyes and Pigments third edn. 2003 Wiley-VCH Weinheim
8. D.L. Hammick, and M.W. Lister J. Chem. Soc. 1937 489
9. J. Jander, and R.N. Haszeldine J. Chem. Soc. 1954 912
10. R.N. Haszeldine, and J. Jander J. Chem. Soc. 1954 691
11. P. Tarte Bull. Soc. Chim. Belg. 63 1954 525
12. J. Mason J. Chem. Soc. 1957 3904
13. J. Mason J. Chem. Soc. A 1969 1587
14. T.D. Allston, M.L. Fedyk, and G.A. Takacs Chem. Phys. Lett. 60 1978 97
15. C. Adamo, and V. Barone Chem. Phys. Lett. 330 2000 152
16. M. Cossi, and V. Barone J. Chem. Phys. 115 2001 4708
17. J. Danielsson, J. Ulicny, and A. Laaksonen J. Am. Chem. Soc. 123 2001 9817
18. R.J. Cave, and E.W. Castner Jr. J. Phys. Chem. A 106 2002 12117
19. C. Jamorski-Jödicke, and M.E. Casida J. Phys. Chem. B 108 2004 7132
20. M.K. Shukla, and J. Leszczynski J. Phys. Chem. A 108 2004 10367
21. P. Hommen de Mello, B. Mennucci, J. Tomasi, and A.B.F. da Silva Theor. Chem. Acc. 113 2005 274
22. D. Jacquemin, J. Preat, and E.A. Perpète Chem. Phys. Lett. 410 2005 254
23. D. Jacquemin, J. Preat, V. Wathelet, and E.A. Perpète J. Mol. Struct. (THEOCHEM) 731 2005 67
24. S. Lacombe, M. Loudet, A. Dargelos, and J.M. Camou Chem. Phys. 258 2000 1
25. V.A. Bataev, E.K. Dolgov, and I.A. Godunov Russ. Chem. Bull. 48 1999 1436
26. A.A. Shchepalov, S.V. Zelentsov, and A.G. Rasuvave Russ. Chem. Bull. 50 2001 2346
27. E.K. Dolgov, V.A. Bataev, and I.A. Godunov Russ. Chem. Bull. 52 2003 36
28. M.J. Frisch Gaussian03, Revision B.04 2004 Gaussian, Inc. Wallingford, CT
29. C. Adamo, and V. Barone J. Chem. Phys. 110 1999 6158
30. J. Tomasi, B. Mennucci, and R. Cammi Chem. Rev. 105 2005 2999
31. J. Mason J. Chem. Soc. 1959 1288
32. J.G. Calvert, and J.N. Pitts Jr. Photochemistry 1966 Wiley London p. 454
33. J. Fabian, L.A. Diaz, G. Seifert, and T. Niehaus J. Mol. Struct. (THEOCHEM) 594 2002 41
34. M. Petiau, and J. Fabian J. Mol. Struct. (THEOCHEM) 538 2001 253
35. A.R. Briden, D. Price, and H. Sutcliffe J. Chem. Soc. B 1968 387