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A Molecular Orbital Study on the Optical Properties of Fluorescent Dyes

  • Su-Jin Park (a1), Dae-Yup Shin (a1), Seung-Hoon Choi (a1), Han-Yong Lee (a1), Ho-Kyoon Chung (a1), Jung-Sik Kim (a2) and Jin-Kyu Lee (a2)...

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.

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