Hostname: page-component-586b7cd67f-2plfb Total loading time: 0 Render date: 2024-11-29T09:52:45.408Z Has data issue: false hasContentIssue false
  • English
  • Français

A Molecular Orbital Study on the Optical Properties of Fluorescent Dyes

Published online by Cambridge University Press:  21 March 2011

Su-Jin Park ,
Dae-Yup Shin ,
Seung-Hoon Choi ,
Han-Yong Lee ,
Ho-Kyoon Chung ,
Jung-Sik Kim  and
Jin-Kyu Lee
Su-Jin Park
Affiliation:
Corporate R&D Center, Samsung SDI Co. Ltd., Suwon, Korea
Dae-Yup Shin
Affiliation:
Corporate R&D Center, Samsung SDI Co. Ltd., Suwon, Korea
Seung-Hoon Choi
Affiliation:
Corporate R&D Center, Samsung SDI Co. Ltd., Suwon, Korea
Han-Yong Lee
Affiliation:
Corporate R&D Center, Samsung SDI Co. Ltd., Suwon, Korea
Ho-Kyoon Chung
Affiliation:
Corporate R&D Center, Samsung SDI Co. Ltd., Suwon, Korea
Jung-Sik Kim
Affiliation:
School of Chemistry and Molecular Engineering, Seoul National University, Seoul, Korea
Jin-Kyu Lee
Affiliation:
School of Chemistry and Molecular Engineering, Seoul National University, Seoul, Korea
Get access

Abstract

Fluorescent dyes including Nile Red (NR), fluorescein, rhodamine and 4- (dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran (DCM) derivatives were investigated to find an application for the organic light emitting device (OLED). Relationship between the molecular structure and optical property was calculated by ab initio (HF and DFT/6-31G*) and semiempirical (AM1/PM3 and INDO/S) calculation methods for the geometry optimization and for the information of electronic transition, respectively. The absorption maximum and the oscillator strength of molecules strongly depended on the molecular dipole moment, especially for the molecules having both strong electron donor and acceptor group. Since the calculated results were comparable with several experimental results, these semiempirical molecular orbital calculation methods could be used as a powerful prediction tool for optical properties of the luminescent molecules.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 677: Symposium AA – Advances in Materials Theory and Modeling–Bridging Over Multiple-Length and Time Scales , 2001 , AA7.4
Copyright
Copyright © Materials Research Society 2001

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Sun, W-C., Gee, K., Klaubert, D., Haugland, R., J. Org. Chem. 62, 6469 (1997).Google Scholar
2. Briggs, M., Bruce, I., Miller, J., Moody, C., Simmonds, A., Swann, E., J. Chem. Soc. Perkin Trans. 1, 1051 (1997).Google Scholar
3. Dewar, M., Zoebisch, E., Healy, E., J. Am. Chem. Soc. 197, 3902 (1985).Google Scholar
4. Stewart, J. J. P., J. Comput. Chem., 10, 209 (1989).Google Scholar
5. Stewart, J. J. P., J. Comput. Chem., 10, 221 (1989).Google Scholar
6. Becke, A. D., J. Chem. Phys. 98, 5648 (1993).Google Scholar
7. Ridley, J. E. and Zerner, M. C., Theo. Chim. Acta, 32, 111(1973).Google Scholar
8. Zerner, M. C., Loew, G. H., Kivhner, R. F., Mueller-Westerhoff, U. T., J. Am. Cjem. Soc. 102, 589 (1980).Google Scholar
9. Zerner, M. C., ZINCO, a comprehensive semiempirical quantum chemistry package, Quantum Theory Project, University of Florida, Gainesville, FL, USA. Google Scholar