Influence of exchange-correlation functional in the calculations of vertical excitation energies of halogenated copper phthalocyanines using time-dependent density functional theory (TD-DFT)

Bulletin of the Korean Chemical Society

Volumn 34, Issue 8, 2013, Pages 2276-2280

  Lee, Sang Uck ^a  

^a University of Ulsan   (South Korea)

Author keywords

Absorption wavelength; Dye pigments; Halogenation; Phthalocyanines; TD DFT

Indexed keywords

ABSORPTION WAVELENGTHS; COPPER PHTHALOCYANINE; DYE/PIGMENTS; EXCHANGE-CORRELATION FUNCTIONALS; PHTHALOCYANINES; TD-DFT; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VERTICAL EXCITATION ENERGY;

DENSITY FUNCTIONAL THEORY; FIELD EFFECT TRANSISTORS; HALOGENATION; NITROGEN COMPOUNDS;

EXCITATION ENERGY;

EID: 84884153770     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2013.34.8.2276     Document Type: Article

References (42)

1. Gregory, P. J. Porphyrins Phthalocyanines 2000, 4, 432-437.
2. Zollinger, H. Color Chemistry: Syntheses, Properties and Applications of Organic Dyes and Pigments; New York, VCH: Weinheim, 1987.
3. Kadish, K. M.; Smith, K. M.; Guilard, R. The Porphyrin Handbook Vol. 15-20; Academic Press: San Diego, 2003.
4. Leznoff, C. C.; Lever, A. B. P. Phthalocyanines Properties and Applications, Vol. 1; New York, VCH: 1989.
5. Lim, J. M.; Yoon, Z. S.; Shin, J. Y.; Kim, K. S.; Yoon, M. C.; Kim, D. Chem. Commun. 2009, 261-273.
6. Fukuda, T.; Kobayashi, N. Dalton Trans. 2008, 4685-4704.
7. Fukuda, T.; Ogi, Y.; Kobayashi, N. Chem. Commun. 2006, 159-161.
8. Reddya, K. R. V.; Keshavayya, J. Dyes Pigm. 2002, 53, 187-194.
9. Mikhalenko, S. A.; Derkacheva, V. M.; Luk'yanets, E. A. Zh. Obshch. Khim. 1981, 51, 1650-1657.
10. Nemykin, V. N.; Kobayashi, N.; Nonomura, T.; Luk'yanets, E. A. Chem. Lett. 2000, 184-185.
11. Subbotin, N. B.; Nemykin, V. N.; Voloshin, Y. Z. Mendeleev Commun. 1993, 121-122.
12. Mikhalenko, S. A.; Korobkova, E. V.; Luk'yanets, E. A. Zh. Obshch. Khim. 1970, 40, 400-403.
13. Volkova, K. A.; Avramenkob, G. V.; Negrimovskiia, V. M.; Luk'yanetsa, E. A. Russ. J. Gen. Chem. 2007, 77, 1126-1133.
14. Kobayashi, N.; Ogata, H.; Nonaka, N.; Luk'yanets, E. A. Chem. Eur. J. 2003, 9, 5123-5134.
15. Pariser, R.; Parr, R. G. J. Chem. Phys. 1953, 21, 466-471.
16. Pople, J. A. Trans. Faraday Soc. 1953, 49, 1375-1385.
17. Bene, J. D.; Jaffé, H. H. J. Chem. Phys. 1968, 48, 1807-1813.
18. Ridley, J. E.; Zerner, M. C. Theoret. Chim. Acta 1973, 32, 111-134.
19. Han, Y. K.; Lee, S. U. J. Chem. Phys. 2004, 121, 609-611.
20. Han, Y. K.; Lee, S. U. Chem. Phys. Lett. 2002, 366, 9-16.
21. Guillaumont, D.; Nakamura, S. Dyes Pigm. 2000, 46, 85-92.
22. Tozer, D. T.; Handy, N. C. Phys. Chem. Chem. Phys. 2000, 2, 2117-2121.
23. Slater, J. C. The Self-Consistent Field for Molecular and Solids. Vol. 4: Quantum Theory of Molecular and Solids; McGraw-Hill: New York, 1974.
24. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
25. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
26. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
27. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
28. Perdew, J. P.; Yang, Y. Phys. Rev. B 1992, 45, 13244-13249.
29. Van, V. T.; Scuseria, G. E. J. Chem. Phys. 1998, 109, 400-410.
30. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
31. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1998, 37, 785-789.
32. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675.
33. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377.
34. Yanai, T.; Tew, D.; Handy, N. Chem. Phys. Lett. 2004, 393, 51-57.
35. Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. J. Chem. Phys. 2001, 115, 3540-3544.
36. Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1993, 85, 441-450.
37. Bergner, A.; Dolg, M.; Kuechle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431-1441.
38. Frisch, M. J. et al. Gaussian 03, Revision C.02. Wallingford, CT: Gaussian, Inc.; 2004.
39. Nemykin, V. N.; Hadt, R. G.; Belosludov, R. V.; Mizuseki, H.; Kawazoe, Y. J. Phys. Chem. A 2007, 111, 12901-12913.
40. Soldatova, A. V.; Kim, J.; Peng, X.; Rosa, A.; Ricciardi, G.; Kenney, M. E.; Rodgers, M. A. J. Inorg. Chem. 2007, 46, 2080-2093.
41. Rosa, A.; Baerends, E. J. Inorg. Chem. 1994, 33, 584-595.
42. Lee, S. U.; Kim, J. C.; Mizuseki, H.; Kawazoe, Y. Chem. Asian J. 2010, 5, 1341-1346.