Theoretical studies of charge-transfer complexes of I2 with pyrazoles, and implications on the dye-sensitized solar cell performance

Journal of Photochemistry and Photobiology A: Chemistry

Volumn 187, Issue 2-3, 2007, Pages 233-241

  Kusama, Hitoshi ^a   Sugihara, Hideki ^a  

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

Author keywords

Ab initio MO calculation; Charge transfer complex; Dye sensitized solar cell; Iodine; Pyrazoles

Indexed keywords

EID: 33947228793     PISSN: 10106030     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jphotochem.2006.10.022     Document Type: Article

References (47)

1. O'Reganoulos B., and Grätzel B.M. Nature 353 (1991) 737-740
2. Huang S.Y., Schlichthörl G., Nozik A.J., Grätzel M., and Frank A.J. J. Phys. Chem. B 101 (1997) 2576-2582
3. Schlichthörl G., Huang S.Y., Sprague J., and Frank A.J. J. Phys. Chem. B 101 (1997) 8141-8155
4. Boschloo G., Lindström H., Magnusson E., Holmberg A., and Hagfeldt A. J. Photochem. Photobiol. A: Chem. 148 (2002) 11-15
5. Boschloo G., and Hagfeldt A. Chem. Phys. Lett. 370 (2003) 381-386
6. Kusama H., Kurashige M., and Arakawa H. J. Photochem. Photobiol. A: Chem. 169 (2005) 169-176
7. Shi C.W., Dai S.Y., Wang K.J., Pan X., Kong F.T., and Hu L.H. Vib. Spectrosc. 39 (2005) 99-105
8. Reid C., and Mulliken R.S. J. Am. Chem. Soc. 76 (1954) 3869-3874
9. Plyler E.K., and Mulliken R.S. J. Am. Chem. Soc. 81 (1959) 823-826
10. Haque I., and Wood J.L. Spectrochim. Acta 23A (1967) 959-967
11. Mulliken R.S. J. Am. Chem. Soc. 91 (1969) 1237
12. Aronson S., Epstein P., Aronson D.B., and Wieder G. J. Phys. Chem. 86 (1982) 1035-1037
13. Maes G. J. Mol. Struct. 61 (1980) 95-100
14. Merlevede C.F., and Maes G. Adv. Mol. Relaxation Interact. Processes 16 (1980) 111-130
15. Ma S.G., and Wu G.Z. J. Mol. Struct. 372 (1995) 127-130
16. El Ghomari M.J., Mokhlisse R., Laurence C., Le Questel J.Y., and Berthelot M. J. Phys. Org. Chem. 10 (1997) 669-674
17. Hamed M.M.A., Abdalla E.M., and Bayoumi Sh.M. Spectrosc. Lett. 36 (2003) 357-373
18. Bowmaker G.A., and Boyd P.D.W. J. Chem. Soc. Faraday Trans. 2 83 (1987) 2211-2223
19. Zhang Y., Zhao C.Y., and You X.Z. J. Phys. Chem. A 101 (1997) 2879-2885
20. Zhang Y., and You X.-Z. J. Comput. Chem. 22 (2001) 327-338
21. Danten Y., Guillot B., and Guissani Y. J. Chem. Phys. 96 (1992) 3795-3810
22. Reilling S., Besnard M., and Bopp P.A. J. Phys. Chem. A 101 (1997) 4409-4415
23. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., 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 J.E., Hratchian H.P., 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., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision D.01 (2004), Gaussian Inc., Wallingford, CT
24. Dennington II R., Keith T., Millam J., Eppinnett K., Hovell W.L., and Gilliland R. GaussView, Version 3.09 (2003), Semichem Inc., Shawnee Mission, KS
25. Dunning Jr. T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Modern Theoretical Chemistry vol. 3 (1976), Plenum, New York 1-28
26. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270-283
27. Wadt W.R., and Hay P.J. J. Chem. Phys. 82 (1985) 284-298
28. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299-310
29. Wong M.W., Gill P.M.W., Nobes R.H., and Radom L. J. Phys. Chem. 92 (1988) 4875-4880
30. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899-926
31. Schneider W., and Thiel W. J. Chem. Phys. 86 (1987) 923-936
32. Cancès E., Mennucci B., and Tomasi J. J. Chem. Phys. 107 (1997) 3032-3041
33. Esseffar M., Bouab W., Lamsabhi A., Abboud J.L.M., Notario R., and Yáñez M. J. Am. Chem. Soc. 122 (2000) 2300-2308
34. El Firdoussi A., Esseffar M., Bouab W., Abboud J.-L.M., Mó O., and Yáñez M. J. Phys. Chem. A 108 (2004) 10568-10577
35. Boys S.F., and Bernardi F. Mol. Phys. 100 (2002) 65-73
36. Simon S., Duran M., and Dannenberg J.J. J. Chem. Phys. 105 (1996) 11024-11031
37. Ananthavel S.P., and Manoharan M. Chem. Phys. 269 (2001) 49-57
38. Foster J.P., and Weinhold F. J. Am. Chem. Soc. 102 (1980) 7211-7218
39. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1.
40. Ammal S.S.C., Ananthavel S.P., Chandrasekhar J., Venuvanalingam P., and Hegde M.S. Chem. Phys. Lett. 248 (1996) 153-157
41. Ebrahimi A., Deyhimi F., and Roohi H. J. Mol. Struct. (Theochem) 626 (2003) 223-229
42. Ohno K. Ryoshi Butsuri Kagaku (1989), University of Tokyo Press, Tokyo pp. 311-312
43. Greijer H., Lindgren J., and Hagfeldt A. J. Phys. Chem. B 105 (2001) 6314-6320
44. Grätzel M. Nature 414 (2001) 338-344
45. He J., Benkö G., Korodi F., Polívka T., Lomoth R., Åkermark B., Sun L., Hagfeldt A., and Sundström V. J. Am. Chem. Soc. 124 (2002) 4922-4932
46. Nazeeruddin M.K., Kay A., Rodicio I., Humphry-Baker R., Muller E., Liska P., Vlachopoulos N., and Grätzel M. J. Am. Chem. Soc. 115 (1993) 6382-6390
47. Rensmo H., Södergen S., Patthey L., Westermark K., Vayssieres L., Kohle O., Brühwiler P.A., Hagfeldt A., and Siegbahn H. Chem. Phys. Lett. 274 (1997) 51-57