Structures, vibrational spectra and HOMO-LUMO analysis of 3-Mercapto-4-methyl-4H-1, 2, 4-triazole: an organic electroluminescent materials

2018 International Conference on Advanced Electronic Materials, Computers and Materials Engineering

材料科学;无线电电子学;计算机科学

Tao, Yaping^1 ; Han, Ligang^1 ; Liu, Zhaojun^1

College of Physics and Electronic Information, Key Laboratory of Electromagnetic Transformation and Detection of Henan Province, Luoyang Normal University, Luoyang

471934, China^1

关键词: Electroluminescent materials;    Electron transporting materials;    FT-infrared and FT-Raman spectra;    HOMO and LUMO energies;    Homo-lumo analysis;    Organic electroluminescent device;    Potential energy distribution;    Vibrational assignment;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/439/2/022018/pdf
DOI  :  10.1088/1757-899X/439/2/022018

来源: IOP

【 摘 要 】

3-Mercapto-4-methyl-4H-1, 2, 4-triazole (MMTZ) is an Electron-transporting materials for organic electroluminescent devices. FT-Infrared and FT-Raman spectra of MMTZ were measured in the range 4000-400 cm-1 and 3700-100 cm-1, respectively. MMTZ exists in thiol and thione tautomeric forms. In order to make sure which one was the stable structure, the calculation of Gibbs free energy was calculated based on density functional theory (DFT) using B3LYP/6-311++G(d, p) basis set. The result showed that the thione form was the most stable tautomer. Vibrational assignments of MMTZ were made on the basis of potential energy distribution (PED). The calculated HOMO and LUMO energies showed that charge transfer occured within the molecule.