Quantum-chemical study of structure and spectral properties of triphenylamine-rhodanine dye 2-(5-(4-(diphenylamine)benzylidene)-4-oxo-2- thioxothiazolidine-3-yl) acetic acid

Optics and Spectroscopy (English translation of Optika i Spektroskopiya)

Volumn 110, Issue 2, 2011, Pages 216-223

  Baryshnikov, G V ^a   Minaev, B F ^a   Minaeva, V A ^a  

^a CHERKASY NATIONAL UNIVERSITY   (Ukraine)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ACETIC ACID; ANILINE; OPTICAL PROPERTIES; PH; QUANTUM CHEMISTRY;

BENZYLIDENE; DYE MOLECULE; IR ABSORPTION; NANOCRYSTALLINE TIO; RHODANINE; SOLVATOCHROMIC EFFECTS; SPECTRAL PROPERTIES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRIPHENYL AMINES; UV REGION; VERTICAL EXCITATION ENERGY;

DENSITY FUNCTIONAL THEORY;

EID: 84962359532     PISSN: 0030400X     EISSN: 15626911     Source Type: Journal    
DOI: 10.1134/S0030400X11020020     Document Type: Article

References (36)

1. S. Hwang, J. H. Lee, C. Park, H. Lee, C. Kim, C. Park, M.-H. Lee, W. Lee, J. Park, K. Kim, N.-G. Park, and C. Kim, Chem. Commun., No. 46, 4887 (2007).
2. M. Liang W. Xu F. Cai P. Chen B. Peng J. Chen Z. Li 2007 J. Phys. Chem. C 111 11 4465 10.1021/jp067930a (Pubitemid 46548860)
3. W. Xu B. Peng J. Chen M. Liang F. Cai 2008 J. Phys. Chem. C 112 3 74 10.1021/jp076992d (Pubitemid 351206064)
4. B. O'Regan M. Gratzel 1991 Nature 353 6346 737 1991Natur.353..737O 10.1038/353737a0 (Pubitemid 21738149)
5. J. Pei S. Peng J. Shi Y. Liang Z. Tao J. Liang J. Chen 2009 J. Power Sources 187 2 620 10.1016/j.jpowsour.2008.11.028
6. T. Marinado D. P. Hagberg M. Hedlund T. Edvinsson E. M. J. Johansson G. Boschloo H. Rensmo T. Brinck L. Sun A. Hagfeldt 2009 Phys. Chem. Chem. Phys. 11 1 133 10.1039/b812154k
7. C.-H. Yang H.-L. Chen Y.-Y. Chuang C.-G. Wu C.-P. Chen S.-H. Liao T.-L. Wang 2009 J. Power Sources 188 2 627 10.1016/j.jpowsour.2008.12.026
8. D. P. Hagberg T. Marinado K. M. Karlsson K. Nonomura P. Qin G. Boschloo T. Brinck A. Hagfeldt L. Sun 2007 J. Org. Chem. 72 25 9550 10.1021/jo701592x (Pubitemid 350231800)
9. R. Li X. Lv D. Shi D. Zhou Y. Cheng G. Zhang P. Wang 2009 J. Phys. Chem. C 113 17 7469 10.1021/jp900972v
10. S. Ito, H. Miura, S. Uchida, M. Takata, K. Sumioka, P. Liska, P. Comte, P. Pechy, and M. Gratzel, Chem. Commun., No. 41, 5194 (2008).
11. T. Horiuchi, H. Miura, and S. Uchida, Chem. Commun., No. 24, 3036 (2003).
12. T. Horiuchi H. Miura K. Sumioka S. Uchida 2004 Journ. Am. Chem. Soc. 126 39 12218 10.1021/ja0488277 (Pubitemid 39304876)
13. H. Tian, X. Yang, R. Chen, Y. Pan, L. Li, A. Hagfeldt, and L. Sun, Chem. Commun., No. 37, 3741 (2007).
14. M. J. S. Dewar W. Theil 1977 J. Am. Chem. Soc. 99 15 4899 10.1021/ja00457a004
15. J. J. P. Stewart 1989 J. Comp. Chem. 10 2 09
16. M. M. Francl W. J. Petro W. J. Hehre J. S. Binkley M. S. Gordon D. J. DeFrees J. A. Pople 1982 J. Chem. Phys. 77 7 3654 1982JChPh..77.3654F 10.1063/1.444267
17. A. D. Becke 1988 Phys. Rev. A 38 6 3098 1988PhRvA..38.3098B 10.1103/PhysRevA.38.3098
18. C. Lee W. Yang R. G. Parr 1988 Phys. Rev. B 37 2 785 1988PhRvB..37..785L 10.1103/PhysRevB.37.785
19. K. Burke J. Werschnik E. K. U. Gross 2005 J. Chem. Phys. 123 6 062 206 10.1063/1.1904586 (Pubitemid 41231964)
20. S. Miertus E. Scrocco J. Tomasi 1981 Chem. Phys. 55 1 117 10.1016/0301-0104(81)85090-2
21. J. P. Perdew K. Burke Y. Wang 1996 Phys. Rev. B 54 23 16533 1996PhRvB..5416533P 10.1103/PhysRevB.54.16533
22. C. Adamo V. Barone 1998 J. Chem. Phys. 108 2 664 1998JChPh.108..664A 10.1063/1.475428
23. J. P. Perdew K. Burke M. Ernzerhof 1996 Phys. Rev. Lett. 77 18 3865 1996PhRvL..77.3865P 10.1103/PhysRevLett.77.3865
24. J. P. Perdew K. Burke M. Ernzerhof 1997 Phys. Rev. Lett. 78 7 1396 1997PhRvL..78.1396P 10.1103/PhysRevLett.78.1396
25. S. I. Gorelsky 2010 SWizard program University of Ottawa Ottawa, Canada S. I. Gorelsky, SWizard program (University of Ottawa, Ottawa, Canada, 2010); http://www.sg-chem.net/.
26. S. I. Gorelsky A. B. P. Lever 2001 J. Organomet. Chem. 635 1-2 187 10.1016/S0022-328X(01)01079-8 (Pubitemid 33618338)
27. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03, revision C.02 (Gaussian, Inc., Wallingford, 2004).
28. R. J. Loncharich J. S. Nissen D. B. Boyd 1996 Struñt. Chem. 7 1 37 10.1007/BF02275448
29. M. Okazaki N. Uchido M. Ishihara H. Fukunaga 1998 Bull. Chem. Soc. Jpn. 71 7 1713 10.1246/bcsj.71.1713
30. A. G. Al-Sehemi T. M. El-Gogary 2009 J. Mol. Struct.: Theochem. 907 1-3 66 10.1016/j.theochem.2009.04.025
31. G. V. Baryshnikov B. F. Minaev V. A. Minaeva 2010 Opt. Spectrosc. 108 1 16 2010OptSp.108...16B 10.1134/S0030400X10010042
32. L. L. J. Bellamy, The Infra-Red Spectra of Complex Molecules, 2nd ed. (Barnes and Noble, New York, 1958; Inostrannaya Literatura, Moscow, 1963).
33. A. C. Fabretti G. C. Franchini G. Peyronel 1978 Transition Met. Chem. 3 1 355 10.1007/BF01393590
34. N. Playá A. Macías J. M. Varela A. Sánchez J. S. Casas J. Sordo 1991 Polyhedron 10 13 1465 10.1016/S0277-5387(00)86067-2
35. C.-H. Yang H.-L. Chen C.-P. Chen S.-H. Liao H.-A. Hsiao Y.-Y. Chuang H.-S. Hsu T.-L. Wang Y.-T. Shieh L.-Y. Lin Y.-C. Tsai 2009 J. Electroanal. Chem. 631 1-2 43 10.1016/j.jelechem.2009.03.010
36. K. A. V'yunov A. I. Ginaki G. Sochilin 1977 J. Appl. Spectr. 27 6 1592 10.1007/BF00605553