Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

Journal of Chemical Physics

Volumn 136, Issue 22, 2012, Pages

  Dev, Pratibha ^a   Agrawal, Saurabh ^a   English, Niall J ^a  

^a UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

BENZONITRILES; CHARGE-TRANSFER EXCITATIONS; COUMARIN DYES; DYE-SENSITIZED SOLAR CELL; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; ORGANIC DYE; PHOTOPHYSICS; SOLAR-CELL APPLICATIONS; SQUARAINES; STUDY MATERIALS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; UV-VIS SPECTRA;

AROMATIC COMPOUNDS; CAMS; CHARGE TRANSFER; SOLAR CELLS;

DENSITY FUNCTIONAL THEORY;

EID: 84865237018     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4725540     Document Type: Article

References (57)

1. B. ORegan and M. Grätzel, Nature (London) 353, 737 (1991). 10.1038/353737a0
2. A. Mishra, M. K. Fischer, and P. Bauerle, Angew. Chem., Int. Ed. Engl. 48, 2474 (2009). 10.1002/anie.200804709
3. A. Hagfeldt, G. Boschloo, L. Sun, L. Kloo, and H. Pettersson, Chem. Rev. 110, 6595 (2010). 10.1021/cr900356p
4. A. Dreuw, J. L. Weisman, and M. Head-Gordon, J. Chem. Phys. 119, 2943 (2003). 10.1063/1.1590951
5. D. J. Tozer, J. Chem. Phys. 119, 12697 (2003). 10.1063/1.1633756
6. O. Gritsenko and E. J. Baerends, J. Chem. Phys. 121, 655 (2004). 10.1063/1.1759320
7. N. T. Maitra, J. Chem. Phys. 122, 234104 (2005). 10.1063/1.1924599
8. J. Neugebauer, O. Gritsenko, and E. J. Baerends, J. Chem. Phys. 124, 214102 (2006). 10.1063/1.2197829
9. A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007 (2004). 10.1021/ja039556n
10. A. Dreuw and M. Head-Gordon, Chem. Rev. 105, 4009 (2005). 10.1021/cr0505627
11. T. S. Kuhlman, K. V. Mikkelsen, K. B. Moller, and T. I. Solling, Chem. Phys. Lett. 478, 127 (2009). 10.1016/j.cplett.2009.07.067
12. B. M. Wong and T. H. Hsieh, J. Chem. Theory Comput. 6, 3704 (2010). 10.1021/ct100529s
13. R. M. Richard and J. M. Herbert, J. Chem. Theory Comput. 7, 1296 (2011). 10.1021/ct100607w
14. N. Kuritz, T. Stein, R. Baer, and L. Kronik, J. Chem. Theory Comput. 7, 2408 (2011). 10.1021/ct2002804
15. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
16. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
17. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
18. P. J. Stephens, F. J. Devlin, C. S. Ashvar, C. F. Chabalowski, and M. J. Frisch, Faraday Discuss. 99, 103 (1994). 10.1039/fd9949900103
19. M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 128, 044118 (2008). 10.1063/1.2831900
20. D. Rocca, R. Gebauer, F. D. Angelis, M. K. Nazeeruddin, and S. Baroni, Chem. Phys. Lett. 475, 49 (2009). 10.1016/j.cplett.2009.05.019
21. D. P. Hagberg, J. Org. Chem. 72, 9550 (2007). 10.1021/jo701592x
22. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004). 10.1016/j.cplett.2004.06.011
23. J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008). 10.1063/1.2834918
24. A. D. Becke, J. Chem. Phys. 107, 8554 (1997). 10.1063/1.475007
25. Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006). 10.1063/1.2370993
26. Y. Zhao and D. Truhlar, Theor. Chem. Acc. 120, 215 (2008). 10.1007/s00214-007-0310-x
27. Y. Zhao and D. G. Truhlar, Acc. Chem. Res. 41, 157 (2008). 10.1021/ar700111a
28. A. D. Becke, J. Chem. Phys. 112, 4020 (2000). 10.1063/1.480951
29. C. Bulliard, J. Phys. Chem. A 103, 7766 (1999). 10.1021/jp990922s
30. C. Jamorski, J. B. Foresman, and C. Thilgen, and H.-P. Lthi, J. Chem. Phys. 116, 8761 (2002). 10.1063/1.1465404
31. R. Huber, S. Spörlein, J. E. Moser, M. Grätzel, and J. Wachtveitl, J. Phys. Chem. B 104, 8995 (2000). 10.1021/jp9944381
32. J.-H. Yum, J. Am. Chem. Soc. 129, 10320 (2007). 10.1021/ja0731470
33. K. Hara, Chem. Commun. 2003, 252. 10.1039/b210384b
34. K. Hara, Adv. Funct. Mater. 15, 246 (2005). 10.1002/adfm.200400272
35. K. Hara, J. Phys. Chem. B 109, 15476 (2005). 10.1021/jp0518557
36. W. Xu, B. Peng, J. Chen, M. Liang, and F. Cai, J. Phys. Chem. C 112, 874 (2008). 10.1021/jp076992d
37. W.-H. Liu, Chem. Commun. 2008, 5152. 10.1039/b808535h
38. B.-S. Chen, J. Mater. Chem. 21, 1937 (2011). 10.1039/c0jm02433c
39. S. Hwang, Chem. Commun. 2007, 4887. 10.1039/b709859f
40. See supplementary material at http://dx.doi.org/10.1063/1.4725540 E-JCPSA6-136-007223 for the structural data of all sixteen molecules. These are optimized geometries and were obtained using the 6-311g* basis set and within the CAM-B3LYP approximation.
41. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09 Revision A.02, Gaussian Inc., Wallingford, CT, 2009.
42. M. Cossi, N. Rega, G. Scalmani, and V. Barone, J. Comput. Chem. 24, 669 (2003). 10.1002/jcc.10189
43. S. Agrawal, P. Dev, N. J. English, K. R. Thampi, and J. M. D. MacElroy, Chem. Sci. 3, 416 (2012). 10.1039/c1sc00676b
44. P. Wiggins, J. A. G. Williams, and D. J. Tozer, J. Chem. Phys. 131, 091101 (2009). 10.1063/1.3222641
45. D. Jacquemin, V. Wathelet, E. A. Perpète, and C. Adamo, J. Chem. Theory Comput. 5, 2420 (2009). 10.1021/ct900298e
46. A. Fleming, S. Mills, and T. Tuttle, Beilstein J. Org. Chem. 7, 432 (2011). 10.3762/bjoc.7.56
47. N. C. Handy and A. J. Cohen, Mol. Phys. 99, 403 (2001). 10.1080/00268970010018431
48. W.-M. Hoe, A. J. Cohen, and N. C. Handy, Chem. Phys. Lett. 341, 319 (2001). 10.1016/S0009-2614(01)00581-4
49. C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997). 10.1016/S0009-2614(97)00651-9
50. U. Salzner and A. Aydin, J. Chem. Theory Comput. 7, 2568 (2011). 10.1021/ct2003447
51. M. E. Casida, Recent Advances in Density Functional Methods (Part I), edited by, Delano P. Chong, (World Scientific, Singapore, 1995).
52. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006), PMID: 17149824. 10.1021/jp066479k
53. D. Jacquemin, J. Chem. Theory Comput. 6, 2071 (2010). 10.1021/ct100119e
54. R. Li, J. Zheng, and D. G. Truhlar, Phys. Chem. Chem. Phys. 12, 12697 (2010). 10.1039/c0cp00549e
55. Y. Zhao and D. G. Truhlar, Chem. Phys. Lett. 502, 1 (2011). 10.1016/j.cplett.2010.11.060
56. Y. M. Rhee and M. Head-Gordon, J. Phys. Chem. A 111, 5314 (2007). 10.1021/jp068409j
57. M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee, Chem. Phys. Lett. 219, 21 (1994). 10.1016/0009-2614(94)00070-0