Theoretical study on the intermolecular interactions of black dye dimers and black dye-deoxycholic acid complexes in dye-sensitized solar cells

Journal of Physical Chemistry C

Volumn 116, Issue 45, 2012, Pages 23906-23914

  Kusama, Hitoshi ^a   Sayama, Kazuhiro ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AGGREGATION SUPPRESSION; BLACK DYE; CARBOXYL GROUPS; CENTROSYMMETRIC STRUCTURES; DENSITY FUNCTIONAL THEORIES (DFT); DEOXYCHOLIC ACID; DYE-LIGANDS; DYE-SENSITIZED SOLAR CELL; DYE-SENSITIZED SOLAR CELLS; HYDROXYL GROUPS; IMMERSION PROCESS; INTERMOLECULAR HYDROGEN BONDS; INTERMOLECULAR INTERACTION ENERGIES; INTERMOLECULAR INTERACTIONS; STABLE CONFIGURATION; THEORETICAL CALCULATIONS; THEORETICAL RESULT; THEORETICAL STUDY; TIME-DEPENDENT DFT;

ACETONITRILE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; PHOTOELECTROCHEMICAL CELLS; SOLAR CELLS;

COMPLEXATION;

EID: 84869441847     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp306694m     Document Type: Article

References (50)

1. O'Regan, B.; Grätzel, M. Nature 1991, 353, 737-740
2. Hagfeldt, A.; Boschloo, G.; Sun, L.; Kloo, L.; Pettersson, H. Chem. Rev. 2010, 110, 6595-6663
3. Clifford, J. N.; Martinez-Ferrero, E.; Viterisi., A.; Palomares, E. Chem. Soc. Rev. 2011, 40, 1635-1646
4. Nazeeruddin, M. K.; Grätzel, M. Chem. Commun. 1997, 1705-1706
5. Nazeeruddin, M. K.; Péchy, P.; Renouard, T.; Zakeeruddin, S. M.; Humphry-Baker, R.; Comte, P.; Liska, P.; Cevey, L.; Costa, E.; Shklover, V.; Spiccia, L.; Deacon, G. B.; Bignozzi, C. A.; Grätzel, M. J. Am. Chem. Soc. 2001, 123, 1613-1624
6. Green, M. A.; Emery, K.; Hishikawa, Y.; Warta, W.; Dunlop, E. D. Prog. Photovolt: Res. Appl. 2012, 20, 606-614
7. Han, L.; Islam, A.; Chen, H.; Malapaka, C.; Chiranjeevi, B.; Zhang, S.; Yang, X.; Yanagida, M. Energy Environ. Sci. 2012, 5, 6057-6060
8. Nazeeruddin, M. K.; Zakeeruddin, S. M.; Humphry-Baker, R.; Jirousek, M.; Liska, P.; Vlachopoutos, N.; Shklover, V.; Fischer, C. H.; Grätzel, M. Inorg. Chem. 1999, 38, 6298-6305
9. Lee, K. M.; Suryanarayanan, V.; Ho, K. C.; Thomas, K. R. J.; Lin, J. T. Sol. Energy Mater. Sol. Cells 2007, 91, 1426-1431
10. Ogomi, Y.; Kashiwa, Y.; Noma, Y.; Fujita, Y.; Kojima, S.; Kono, M.; Yamaguchi, Y.; Hayase, S. Sol. Energy Mater. Sol. Cells 2009, 93, 1009-1012
11. Wenger, B.; Grätzel, M.; Moser, J., E. J. Am. Chem. Soc. 2005, 127, 12150-12151
12. Ikeda, M.; Koide, N.; Han, L.; Sasahara, A.; Onishi, H. Langmuir 2008, 24, 8056-8060
13. Shklover, V.; Nazeeruddin, M. K.; Grätzel, M.; Ovchinnikov, Y. E. Appl. Organomet. Chem. 2002, 16, 635-642
14. Limmatvapirat, S.; Yonemochi, E.; Oguchi, T.; Yamamoto, K. J. Inclusion Phenom. Mol. Recognit. Chem. 1998, 31, 367-379
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, P. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision C.01; Gaussian, Inc.: Wallingford, CT, 2009
16. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675
17. Pejov, L.; Solimannejad, M.; Stefov, V. Chem. Phys. 2006, 323, 259-270
18. Karr, P. A.; Zandler, M. E.; Beck, M.; Jaeger, J. D.; McCarty, A. L.; Smith, P. M.; D'Souza, F. THEOCHEM 2006, 765, 91-103
19. Ghosh, S.; Chaitanya, K.; Bhanuprakash, K.; Nazeeruddin, M. K.; Grätzel, M. Inorg. Chem. 2006, 45, 7600-7611
20. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261
21. Dunning, T. H.; Hay, P. J. Methods of Electronic Structure Theory; Schaefer, H. F., III., Ed.; Modern Theoretical Chemistry, Vol. 3 Plenum: New York, 1976; pp 1-28.
22. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283
23. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284-298
24. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299-310
25. Li, M.-X.; Zhang, H.-X.; Zhou, X.; Pan, Q.-J.; Fu, H.-G.; Sun, C.-C. Eur. J. Inorg. Chem. 2007, 2171-2180
26. Delgado, A.; Corni, S.; Goldoni, G. Theor. Chem. Acc. 2012, 131, 1115
27. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669-681
28. Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211-7218
29. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926
30. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO, Version 3.1.
31. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218-8224
32. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
33. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560-571
34. Sosa, C.; Andzelm, J.; Elkin, B. C.; Wimmer, E.; Dobbs, K. D.; Dixon, D. A. J. Phys. Chem. 1992, 96, 6630-6636
35. De Angelis, F.; Fantacci, S.; Selloni, A. Chem. Phys. Lett. 2004, 389, 204-208
36. De Angelis, F.; Fantacci, S.; Selloni, A.; Nazeeruddin, M. K. Chem. Phys. Lett. 2005, 415, 115-120
37. Nazeeruddin, M. K.; De Angelis, F.; Fantacci, S.; Selloni, A.; Viscardi, G.; Liska, P.; Ito, S.; Takeru, B.; Grätzel, M. J. Am. Chem. Soc. 2005, 127, 16835-16847
38. Funaki, T.; Funakoshi, H.; Kitao, O.; Onozawa-Komatsuzaki, N.; Kasuga, K.; Sayama, K.; Sugihara, H. Angew. Chem., Int. Ed. 2012, 51, 7528-7531
39. Sodeyama, K.; Sumita, M; O'Rourke, C.; Terranova, U.; Islam, A.; Han, L.; Bowler, D. R.; Tateyama, Y. J. Phys. Chem. Lett. 2012, 3, 472-477
40. Bondi, A. J. Phys. Chem. 1964, 68, 441-451
41. Steiner, T. Angew. Chem., Int. Ed. 2002, 41, 48-76
42. Pastore, M.; De Angelis, F. ACS Nano 2010, 4, 556-562
43. Schefer, L.; Sánchez-Ferrer, A.; Adamcik, J.; Mezzenga, R. Langmuir 2012, 28, 5999-6005
44. Ogura, R. Y.; Nakane, S.; Morooka, M.; Orihashi, M.; Suzuki, Y.; Noda, K. Appl. Phys. Lett. 2009, 94, 073308
45. Dell'Orto, E.; Raimondo, L.; Sassella, A.; Abbotto, A. J. Mater. Chem. 2012, 22, 11364-11369
46. Wang, Z. S.; Yamaguchi, T.; Sugihara, H.; Arakawa, H. Langmuir 2005, 21, 4272-4276
47. Katoh, R.; Furube, A.; Kasuya, M.; Fuke, N.; Koide., N.; Han, L. J. Mater. Chem. 2007, 17, 3190-3196
48. Selvaraj, A. R. K.; Hayase, S. J. Mol. Model. 2012, 18, 2099-2104
49. Yella, A.; Lee, H. W.; Tsao, H. N.; Yi, C.; Chandiran, A. K.; Nazeeruddin, M. K.; Diau, E. W. G.; Yeh, C. Y.; Zakeeruddin, S. M.; Grätzel, M. Science 2011, 334, 629-634
50. Santoro, F.; Barone, V.; Improta, R. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 9931-9936