On the TD-DFT UV/vis spectra accuracy: The azoalkanes

Theoretical Chemistry Accounts

Volumn 120, Issue 4-6, 2008, Pages 405-410

  Jacquemin, Denis ^a   Perpète, Eric A ^a   Ciofini, Ilaria ^b   Adamo, Carlo ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b CNRS   (France)

Author keywords

Absorption spectra; Azo derivatives; Azoalkane; N * Transitions; TD DFT

Indexed keywords

EID: 45449116538     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-008-0424-9     Document Type: Article

References (63)

1. Runge E and Gross EKU (1984). Phys Rev Lett 52: 997
2. Burke K, Werschnik J and Gross EKU (2005). J Chem Phys 123: 062206
3. van Caillie C and Amos RD (1999). Chem Phys Lett 308: 249
4. van Caillie C and Amos RD (2000). Chem Phys Lett 317: 159
5. Furche F and Ahlrichs R (2002). J Chem Phys 117: 7433
6. Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Assfeld X, Ciofini I and Adamo C (2006). J Chem Phys 125: 164324
7. Cossi M and Barone V (2001). J Chem Phys 115: 4708
8. Tozer DJ (2003). J Chem Phys 119: 12697
9. Dreuw A and Head-Gordon M (2004). J Am Chem Soc 126: 4007
10. Ciofini I and Adamo C (2007). J Phys Chem A 111: 5549
11. Tawada T, Tsuneda T, Yanagisawa S, Yanai T and Hirao K (2004). J Chem Phys 120: 8425
12. Rudberg E, Salek P, Helgaker T and Agren H (2005). J Chem Phys 123: 184108
13. Chiba M, Tsuneda T and Hirao K (2006). J Chem Phys 124: 144106
14. Cai ZL, Crossley MJ, Reimers JR, Kobayashi R and Amos RD (2006). J Phys Chem B 110: 15624
15. Vydrov OA and Scuseria GE (2006). J Chem Phys 125: 234109
16. Peach MJG, Cohen AJ and Tozer DJ (2006). Phys Chem Chem Phys 8: 4543
17. Jacquemin D, Preat J and Perpète EA (2005). Chem Phys Lett 410: 254
18. Jacquemin D, Preat J, Wathelet V and Perpète EA (2006). J Chem Phys 124: 074104
19. Jacquemin D, Preat J, Wathelet V, Fontaine M and Perpète EA (2006). J Am Chem Soc 128: 2072
20. Guillaumont D and Nakamura S (2000). Dyes Pigm 46: 85
21. Fabian J (2001). Theor Chem Acc 106: 199
22. Schreiber M, Bub V and Fülscher MP (2001). Phys Chem Chem Phys 3: 3906
23. Petit L, Adamo C and Russo N (2005). J Phys Chem B 109: 12214
24. Petit L, Quartarolo A, Adamo C and Russo N (2006). J Phys Chem B 110: 2398
25. Quartarolo AD, Russo N and Sicilia E (2006). Chem Eur J 12: 6797
26. Leopoldini M, Russo N, Chiodo S and Toscano M (2006). J Agr Food Chem 54: 6343
27. Quartarolo AD, Russo N, Sicilia E and Lelj F (2007). J Chem Theory Comput 3: 860
28. Griffiths J (1976). Colour and constitution of organic molecules. Academic Press, London
29. Fabian J, Diaz LA, Seifert G and Niehaus T (2002). J Mol Struct (THEOCHEM) 594: 41
30. Jacquemin D, Wathelet V and Perpète EA (2006). J Phys Chem A 110: 9145
31. Jacquemin D and Perpète EA (2006). Chem Phys Lett 420: 529
32. Fliegl H, Köhn A, Hättig C and Ahlrichs R (2003). J Am Chem Soc 125: 9821
33. Chen PC, Chieh YC and Wu JC (2005). J Mol Struct (THEOCHEM) 715: 183
34. Liu JN, Yuan SF and Chen ZR (2005). J Mol Struct (THEOCHEM) 730: 151
35. Briquet L, Vercauteren DP, Perpète EA and Jacquemin D (2006). Chem Phys Lett 417: 190
36. Briquet L, Vercauteren DP, André JM, Perpète EA and Jacquemin D (2007). Chem Phys Lett 435: 257
37. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, 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 JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C and Pople JA (2004). Gaussian 03, Revision C.02. Gaussian, Wallingford
38. Perpète EA, Wathelet V, Preat J, Lambert C and Jacquemin D (2006). J Chem Theory Comput 2: 434
39. Jacquemin D, Bouhy M and Perpète EA (2006). J Chem Phys 124: 204321
40. Becke AD (1993). J Chem Phys 98: 5648
41. Stephens PJ, Devlin FJ, Chabalowski CF and Frisch MJ (1994). J Phys Chem 98: 11623
42. Adamo C, Scuseria GE and Barone V (1999). J Chem Phys 111: 2889
43. Curtiss LA, Raghavachari K, Referm PC and Pople JA (1997). Chem Phys Lett 270: 419
44. Barone V and Adamo C (1996). J Chem Phys 105: 11007
45. Adamo C and Barone V (1999). J Chem Phys 110: 6158
46. Ernzerhof M and Scuseria GE (1999). J Chem Phys 110: 5029
47. Pezzella A, Panzella L, Crescenzi O, Napolitano A, Navaratman S, Edge R, Land E, Barone V and d'Ischia M (2006). J Am Chem Soc 128: 15490
48. Santoro F, Improta R, Lami A, Bloino J and Barone V (2007). J Chem Phys 126: 084509
49. Improta R, Barone V and Santoro F (2007). Angew Chem Int Ed Engl 46: 405
50. Jacquemin D, Perpète EA, Vydrov OA, Scuseria GE and Adamo C (2007). J Chem Phys 127: 094102
51. Tomasi J, Mennucci B and Cammi R (2005). Chem Rev 105: 2999
52. Mirbach MJ, Liu KC, Mirbach MF, Cherry WR, Turro NJ and Engel PS (1978). J Am Chem Soc 100: 5122
53. Jacquemin D, Perpète EA, Scuseria GE, Ciofini I, Adamo C (2008) J Chem Theory Comput 4:123
54. Nguyen KA, Kennel J and Pachter R (2002). J Chem Phys 117: 7128
55. Robertson LC and Merritt JA (1972). J Chem Phys 57: 941
56. Robertson LC and Merritt JA (1972). J Chem Phys 57: 2919
57. Engel PS, Hayes RA, Keifer L, Szilagyi S and Tomberlake JW (1978). J Am Chem Soc 100: 1876
58. Overberger CG, Anselme JP and Hall JR (1963). J Am Chem Soc 85: 2752
59. Solomon BS, Thomas TF and Steel C (1968). J Am Chem Soc 90: 2249
60. Cohen SG, Zand R and Steel C (1961). J Am Chem Soc 83: 2895
61. Cohen SG and Zand R (1962). J Am Chem Soc 84: 586
62. Hutton RF and Steel C (1964). J Am Chem Soc 86: 745
63. Robin MB and Simpson WT (1962). J Chem Phys 36: 580