Linear and nonlinear optical properties of azobenzene derivatives

Journal of Molecular Modeling

Volumn 15, Issue 6, 2009, Pages 581-590

  Krawczyk, P ^a   Kaczmarek, A ^b   Zalesny R ^c   Matczyszyn, K ^c   Bartkowiak, W ^c   Ziolkowski M ^d   Cysewski, P ^a  

^a NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^b NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^c WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^d AARHUS UNIVERSITY   (Denmark)

Author keywords

Azobenzenes; CAM B3LYP functional; Charge transfer excitations; Density functional theory; Electronic excited states; Photoswitching

Indexed keywords

AZOBENZENE DERIVATIVE;

BIOENERGY; CHEMICAL ANALYSIS; CHEMICAL MODIFICATION; CHEMICAL STRUCTURE; CONFERENCE PAPER; ELECTRIC POTENTIAL; HYPERPOLARIZATION; LINEAR SYSTEM; MATHEMATICAL COMPUTING; NONLINEAR SYSTEM; PRIORITY JOURNAL; QUANTUM THEORY; SPECTROSCOPY; STRUCTURE ANALYSIS;

ALGORITHMS; AZO COMPOUNDS; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTROPHOTOMETRY;

EID: 67349199930     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0436-3     Document Type: Conference Paper

References (49)

1. Zaleśny R, Matczyszyn K, Kaczmarek A, Bartkowiak W, Cysewski P (2007) J Mol Model 13:785
2. Granucci G, Persico M (2007) Theor Chem Acc 117:1131
3. Cembran A, Bernardi F, Garavelli M, Gagliardi L, Orlandi G (2004) J Am Chem Soc 126:3234
4. Cattaneo P, Persico M (1999) Phys Chem Chem Phys 1:4739
5. Ishikawa T, Noro T, Shoda T (2001) J Chem Phys 115:7503
6. Boeckmann M, Doltsinis N, Marx D, Phys Rev Lett, submitted
7. Crecca CR, Roitberg AE (2006) J Phys Chem A 110:8188
8. Kawata S, Kawata Y (2000) Chem Rev 100:1777
9. Ikeda T, Tsutsumi O (1995) Science 268:1873
10. Liu ZF, Hashimoto K, Fujishima K (1990) Nature 347:658
11. Hättig C, Hald K (2002) Phys Chem Chem Phys 4:2111
12. Grasso D, Millefiori S, Fasone S (1975) Spectrochim Acta A 31:187
13. Pedersen TG, Ramanujam PS, Johansen PM, Hvilsted S (1998) J Opt Soc Am B 15:2721
14. Foresman JB, Head-Gordon M, Pople JA, Frisch MJ (1992) J Phys Chem 96:135
15. Burke K, Werschnik J, Gross EKU (2005) J Chem Phys 123:062206
16. Marques MAL, Gross EKU (2004) Annu Rev Phys Chem 55:427
17. Appel H, Gross EKU, Burke K (2003) Phys Rev Lett 90:043005
18. Furche F, Ahlrichs R (2002) J Chem Phys 117:7433
19. Sałek P, Vahtras O, Helgaker T, Ågren H (2002) J Chem Phys 117:9630
20. Jansik B, Sałek P, Jonsson D, Vahtras O, Ågren H (2005) J Chem Phys 122:054107
21. Miura M, Aoki Y, Champagne B (2007) J Chem Phys 127:084103
22. Rudberg E, Sałek P, Helgaker T, Ågren H (2005) J Chem Phys 123:184108
23. Yanai T, Tew DP, Handy NH (2004) Chem Phys Lett 393:51
24. Peach MJG, Helgaker T, Sałek P, Keal TW, Lutnaes OB, Tozer DJ, Handy NC (2006) Phys Chem Chem Phys 8:558
25. Jacquemin D, Perpéte EA, Scalmani G, Frisch MJ, Kobayashi R, Adamo C (2007) J Chem Phys 126:144105
26. Hättig C, Weigend F (2000) J Chem Phys 113:5154
27. Ahlrichs R, Bär M, Häser M, Horn H, Kölmel C (1989) Chem Phys Lett 162:165
28. Hättig C (2005) Phys Chem Chem Phys 7:59
29. Gaussian O3, Revision C.O2, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, 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, Pople JA, Gaussian, Inc., Wallingford CT (2004)
30. Cancés MT, Mennucci B, Tomasi J (1997) J Chem Phys 107:3032
31. DALTON, a molecular electronic structure program, Release 2.0 (2005), see http://www.kjemi.uio.no/software/dalton/dalton.html
32. Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115:3540
33. Kamiya M, Sekino H, Tsuneda T, Hirao K (2005) J Chem Phys 122:234111
34. Kurtz HA, Stewart JJP, Dieter KM (1990) J Comp Chem 11:82
35. Suponitsky KY, Tafur S, Masunov AE (2008) J Chem Phys 129:044109
36. Jacquemin D, Bouhy M, Perpéte EA (2006) J Chem Phys 124:204321
37. Jacquemin D, Preat J, Wathelet V, Fontaine M, Perpéte EA (2005) J Am Chem Soc 128:2072
38. Jacquemin D, Perpéte EA, Scuseria G, Ciofini I, Adamo C (2008) J Chem Theory Comput 4:123
39. Perpéte EA, Wahtelet V, Preat J, Lambert C, Jacquemin D (2006) J Chem Theory Comput 2:434
40. Monson PR, McClain WM (1970) J Chem Phys 53:29
41. Champagne B, Perpète EA, van Gisbergen SJA, Baerends EJ, Snijders JG, Soubra-Ghaoui C, Robins KA, Kirtman B (1998) J Chem Phys 109:10489
42. Champagne B, Perpète EA, Jacquemin D, van Gisbergen SJA, Baerends EJ, Soubra-Ghaoui C, Robins KA, Kirtman B (2000) J Phys Chem A 104:4755
43. van Gisbergen SJA, Schipper PRT, Gritsenko OV, Baerends EJ, Snijders JG, Champagne B, Kirtman B (1999) Phys Rev Lett 83:694
44. De Boni L, Misoguti L, Zilio SC, Mendonça C (2005) ChemPhysChem 6:1121
45. Antonov L, Kamada K, Ohta K, Kamounah FS (2003) Phys Chem Chem Phys 5:1193
46. Ohta K, Antonov L, Yamada S, Kamada K (2007) J Chem Phys 127:084504
47. Kirtman B, Bonness S, Ramirez-Solis A, Champagne B, Matsumoto H, Sekino H (2008) J Chem Phys 128:114108
48. Reichardt C (1994) Chem Rev 94:2319
49. Bartkowiak W (2006) Solvatochromism and nonlinear optical properties of donor-acceptor π-conjugated molecules. In: Papadopoulos MG, Sadlej AJ, Leszczynski J (eds) Non-linear optical properties of matter. Springer, Berlin