TDDFT study of the optical properties of Cy5 and its derivatives

Journal of Physical Chemistry A

Volumn 114, Issue 10, 2010, Pages 3551-3555

  Bamgbelu, Anu ^a   Wang, Jing ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION WAVELENGTHS; ACTIVE COMPONENTS; B3LYP/LANL2DZ; CYANINE DYES; ELECTRONIC ABSORPTION; GASPHASE; HALOGEN ION; OPTIMIZED STRUCTURES; OPTOELECTRONIC APPLICATIONS; POLARIZABLE CONTINUUM MODEL; RED-SHIFTED; SOLVENT EFFECTS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VERTICAL EXCITATION ENERGY;

CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; ETHANOL; EXCITATION ENERGY; GAS ABSORPTION; GROUND STATE; OPTIMIZATION; ORGANIC SOLVENTS;

OPTICAL PROPERTIES;

EID: 77949427720     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp908485z     Document Type: Article

References (21)

1. Mishra, A.; Behera, R. Behera, P.; Mishra, B.; Behera, G. Chem. Rev. 2000, 100, 1973-2011.
2. Casalboni, M.; Matteis, F.; Prosposito, P.; Quatela, A.; Sarcinelli, F. Chem. Phys. lett. 2003, 373, 372-378.
3. Fegan, A.; Shirude, P. S.; Balasubramanian, S. Chem. Commun. 2008, 2004-2006.
4. O'Regan, B.; Gratzel, M. Nature. 1991, 353, 737-739.
5. Ma, X.; Wu, W.; Zhang, Q.; Guo, F.; Meng, F.; Hua, J. Dves- Pigm. 2009, 82, 353-359.
6. Castro, F.; Faes, A.; Geiger, T.; Graeff, G F. O.; Nagel, M.; Nuesch, F.; Hany, R. Svnth. Met. 2006, 156, 973-978.
7. Jedrzejewska, B.; Rudnicki, A. Dves Pigm. 2009, 80, 297-306.
8. Schaberle, F.; Sergio, E.; Borissevitch, I. E. Spectrochim, Acte, Part A; Mel, Biomol, Spectorsc. 2009, 72, 863-867.
9. Li, E.; Hristova, K. Lanemuir 2004, 20, 9053-9057.
10. Fu, Y.; Lakowicz, J. R. Anal. Chem. 2006, 78, 6238-6245.
11. Levine, I. N. Quantum Principles, 5th ed.; Prentice Hall: Upper Saddle River, NJ, 2000; pp 627-629.
12. Caricato, M.; Menucci, B.; Tomasi, J. J. Chem. Phys. 2006, 124, 124520(1-3).
13. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
14. Lee, C.; Yang, W.; Pare, R. G. Phys. Rev. B 1988, 37, 785-789.
15. Miehlich, B.; Savin, A.; Stoli,H.; Preuss, H. Chem. Phys Phys. Lett. 1989, 157, 200-206.
16. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
17. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1,985, 82, 284.
18. Andrae, D.; Haussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acte.1990, 77, 123.
19. Scalmani, G.; Frisch, M.. J.; Mennucci, B. Tomasi, J.; Cammi, R.; Barone, V. J. Chem. Phys. 2006, 109 (7), 2798-2807.
20. Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem, Phys, Lett1996, 255, 327-335.
21. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; 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.; Kiene, 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.; Parkas, 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, L; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Iaham, M!. A.; Peng, G Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.