Intramolecular charge transfer and photoisomerization of the DCM styrene dye: A theoretical study

Journal of Theoretical and Computational Chemistry

Volumn 7, Issue 4, 2008, Pages 719-736

  Xu, Xuefei ^a,b   Zhang, Ruiqin ^a   Cao, Zexing ^a   Zhang, Qianer ^b  

^a CITY UNIVERSITY OF HONG KONG   (Hong Kong)

^b XIAMEN UNIVERSITY   (China)

Author keywords

Complete active space self consistent field; Excited state; Intramolecular charge transfer; Photochemistry; Potential surface

Indexed keywords

EID: 51449102764     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633608004088     Document Type: Article

References (54)

1. Bosshard Ch, Sutter K, Prêtre Ph, Hulliger J, Flörsheimer M, Kaatz P, Cunter P, Organic nonlinear optical materials, Advances in Nonlinear Optics, Vol. 1, Gordon and Breach, 1995.
2. Kippelen B, Lackritz HS, Claus RO, Organic Nonlinear Optical Material and Devices, Materials Research Society, Warrendale, PA, 1999.
3. Zyss J (ed.), Molecular Optics: Materials, Physics and Devices, Academic Press, Boston, 1993.
4. Chemla DS, Zyss J (eds.), Nonlinear Optical Properties of Organic Molecules and Crystals, Academic Press, Orlando, 1987.
5. Rotkiewicz K, Grellmann KH, Grabowski ZR, Chem Phys Lett 19:315, 1973;
6. Erratum 21:212, 1973.
7. Grabowski ZR, Rotkiewicz K, Siemiarczuk A, Cowley DJ, Baumann W, Nouv J Chim 3:443, 1979.
8. Zachariasse KA, Von der Haar T, Hebecker A, Leinhos U, Kühnle W, Pure Appl Chem 65:1745, 1993.
9. Von der Haar T, Hebecker A, Il'ichev YV, Jiang Y-B, Kuhnle W, Zachariasse KA, Recl Trav Chi m Rays-Bas 114:430, 1995.
10. Zachariasse KA, Grobys M, Von der Haar Th, Hebecker A, Il'ichev YV, Jiang Y-B, Morawski O, Kuhnle W, J Photochem Photobio A: Chem 102:59, 1996.
11. Drexhage KH, Top Appl Phys 1:144. 1973.
12. Mialocq J-C, Meyer M, Laser Chem 10:277, 1990.
13. Marason EG, Opt Commun 37:56, 1981.
14. Ko CW, Tao YT, Appl Phys Lett 79:4234, 2001.
15. Mialocq JC, Armand X, Marguet S, J Photochem Photobiol A: Chem 69:351, 1993.
16. Lee S-H, Jung K-H, Sung JH, Hong K-H, Nam CH, J Chem Phys 117:9858, 2002.
17. (a) Easter DC, Baronavski AP, Chem Phys Lett 201:153, 1993;
18. (b) Zhang H, Jonkman AM, van der Meulen P, Glasbeek M, Chem Phys Lett 224:551, 1994.
19. Maciejewski A, Naskrecki R, Lorenc M, Ziolek M, Karolczak J, Kubicki J, Matysiak M, Szymanski M, J Mol Struct 555:1, 2000.
20. Meyer M, Mialocq J-C, Perly B, J Phys Chem 94:98, 1990.
21. Meyer M, Mialocq J-C, Rougee M, Chem Phys Lett 150:484, 1988.
22. Meyer M, Thèse de Docteur and Sciences, Université de Paris Sud, no. 807, 24 January 1989 (CEA-R-5481).
23. Lippert E, Lüder W, Moll F, Nägele W, Boos H, Prigge H, Seibold-Blankenstein I, Angew Chem 73:695, 1961.
24. Hsing-Kang Z, Ren-Lan M, Er Pin N, Chu G, J Photochem 29:397, 1985.
25. Guo H, Zhang X, Aydin M, Xu W, Zhu H-R, Akins DL, J Mol Struct 689:153, 2004.
26. Pommeret S, Gustavsson T, Naskrecki R, Baldacchino G, Mialocq J-C, J Mol Liq 64:101, 1995.
27. Kovalenko SA, Ernsting NP, Ruthmann J, Chem Phys Lett 258:445, 1996.
28. Martin MM, Plaza P, Meyer YH, Chem Phys 192, 367, 1995.
29. Van der Meulen P, Zhang H, Jonkman AM, Glasbeek M, J Phys Chem 100:5367, 1996.
30. Drake JM, Lesiecki ML, Camaioni DM, Chem Phys Lett 113:530, 1985.
31. Marguet S, Mialocq JC, Millie P, Berthier G, Momicchioli F, Chem Phys 160:265, 1992.
32. Jung B-J, Yoon C-B, Shim H-K, Do L-M, Zyung T, Adv Funct Mater 11:430, 2001.
33. (a) Becke AD, J Chem Phys 98:5648, 1993;
34. (b) Lee C, Yang W, Parr RG, Phys Rev B 37:785, 1988.
35. (a) Adamo C, Barone V, J Chem Phys 108:664, 1998;
36. (b) Burke K, Perdew JP, Wang Y, in Dobson JF, Vignale G, Das MP (eds.) Electronic Density Functional Theory: Recent Progress and New Directions, Plenum Press, New York, 1998;
37. (c) Perdew JP, Burke K, Wang Y, Phys Rev B 54:16533, 1996.
38. (a) Becke AD, Phys Rev A 38:3098, 1988;
39. (b) Perdew JP, Phys Rev B 33:8822, 1986.
40. (a) Werner H-J, Knowles PJ, J Chem Phys, 82:5053, 1985;
41. (b) Knowles PJ, Werner H-J, Chem Phys Lett 115:259, 1985.
42. Werner H-J, Knowles PJ, Amos RD, Bernhardsson A, Berning A, Celani P, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Hampel C, Hetzer G, Knowles PJ, Korona T, Lindh R, Lloyd AW, McNicholas SJ, Manby FR, Meyer W, Mura ME, Nicklass A, Palmieri P, Pitzer R, Rauhut G, Schütz M, Schumann U, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T, Werner H-J, MOLPRO, version 2002.1
43. (a) Ditchfield R, Hehre WJ, Pople JA, J Chem Phys 54:724, 1971;
44. (b) Hehre WJ, Ditchfield R, Pople JA, J Chem Phys 56:2257, 1972;
45. (c) Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA, J Comp Chem 22:976, 2001.
46. Casida ME, Jamorski C, Casida KC, Salahub DR, J Chem Phys 108:4439, 1998.
47. Tozer DJ, Amos RD, Handy NC, Roos BO, Serrano-Anders L, Mol Phys 97:859, 1999.
48. Foresman JB, Head-Gordon M, Pople JA, Frisch MJ, J Phys Chem, 96:135, 1992.
49. (a) Miertus S, Scrocco E, Tomasi J, Chem Phys 55:117, 1981;
50. (b) Barone V, Cossi M, Tomasi J, J Comp Chem 19:404, 1998;
51. (c) Cossi M, Scalmani G, Rega N, Barone V, J Chem Phys 117:43, 2002.
52. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann Jr RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanavakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA, Gaussian 03, Revision B.05, Gaussian, Inc.; Pittsburgh, PA, 2003.
53. Chang C-W, Kao Y-T, Diau EW-G, Chem Phys Lett 374:110, 2003.
54. Dreuw A, Head-Gordon M, Chem Rev 105:4009, 2005.