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进行了有机紫外半导体N-[5-甲基-1,3,4-噻二唑-2-取代]二硫代氨基甲酸钾(PMTC)的制备及FT-IR、Raman、UV-Vis及PL光谱实验表征。对实验测试FT-IR及Raman光谱的振动峰进行了归属,Raman光谱测试发现S-K在152 cm-1有v(S-K-S)伸缩振动。UV-Vis实验光谱表明PMTC在200～350nm波段有紫外吸收,PL实验光谱表明PMTC在340～400 nm波段有明显的紫外发光峰,峰值波长为373 nm,PL谱相对于吸收光谱有Stokes频移。采用密度泛函理论(DFT)方法对PMTC进行了B3LYP/6-31G水平上的分子结构优化、UV-Vis光谱、分子前线轨道、分子电子密度、Mulliken电荷等理论计算。理论研究结果表明:PMTC在UV-Vis波段有三个电子跃迁吸收。前线轨道计算表明PMTC的HOMO的电子主要分布在与K原子相连的两个S原子上,而LUMO轨道的电子主要集中在K原子上,PMTC吸收光子后,产生电子由HOMO至LUMO跃迁的实质是电子由配体(主要是配位S原子)向金属原子K的转移。
The preparation of organic UV semiconductor N- [5-methyl-1,3,4-thiadiazole-2-yl] dithiocarbamate (PMTC) and the preparation of FT-IR, Raman, UV-Vis and PL Spectral experimental characterization. Vibration peaks of FT-IR and Raman spectra were experimentally assigned. Raman spectroscopy showed that S-K has v (S-K-S) stretching vibration at 152 cm-1. UV-Vis experimental spectrum shows that PMTC has UV absorption in the wavelength range from 200 nm to 350 nm. The PL spectrum shows that PMTC has obvious UV emission peak at 340-400 nm with a peak wavelength of 373 nm. The PL spectrum has a Stokes shift relative to the absorption spectrum . The density functional theory (DFT) method was used to calculate the molecular structure of PMTC at B3LYP / 6-31G level, UV-Vis spectra, molecular frontier orbital, molecular electron density and Mulliken charge. Theoretical results show that: PMTC in the UV-Vis band has three electronic transition absorption. The frontier orbital calculations show that the HOMO electrons of PMTC are mainly distributed on two S atoms connected to K atom, while the electrons of LUMO orbital mainly concentrate on K atom. After PMTC absorbs photons, the transition of electrons from HOMO to LUMO is essentially The electron is transferred from the ligand (mainly the coordination S atom) to the metal atom K.