(2-(4-甲基-2-羟基苯基)苯并噻唑)锌的分子结构和光谱学性能

摘要

Bis(2-(4-methyl-2-hydroxyphenyl) benzothiazolate) zinc(Zn(4-MeBTZ) 2 ) was synthesized. Its molecular structure was confirmed by single-crystal x-ray diffraction. Single-crystal data are as follows: space group triclinic, P- 1; a = 8. 989 9 (11) (A),b=12. 161 7(15) (A), c=12. 871 9(16)(A), a=63. 492(2)°, β=84. 825(2) °, y=71. 187(2)°. The steric hindrance provided by introduction methyl groups on phenoxide ring prohibited effectively the formation of pentacoordinate complex. There is distinct intermolccular π-πr interaction between molecules. The dihedral angle between the phenol and benzothiazolate rings of Zn(4-MeBTZ)2 is 2. 166 °. The HOMO energy, LUMO energy and optical gap are -5. 84, -3. 46 and 2.37 eV, respectively.The maximum wavelength peak of PL spectra located at 470 nm The double-layer devices were employed using Zn(4-MeBTZ)2 as emitter and NPB as hole-transport material. The EL spectra split into two peaks located at 501 and 544 nm respectively. The broadened EL spectra were demonstrated to be originated from the exciplexes formed at the interface between NPB and Zn(4-MeBTZ) 2.%合成并研究了(2-(4-甲基-2-羟基苯基)苯并噻唑)锌(Zn(4-MeBTZ)2)的分子结构、热稳定性和光谱学特性.Zn(4-MeBTZ)2的单晶数据如下:三斜晶系,P-1空间群,晶胞参数为α=8.989 9(11)(A)b=12.161 7(15)(A),c=12.8719(16)(A),α=63.492(2)°,β=84.825(2)°γ=71.187(2)°;苯酚环和噻唑环之间的二面角为2.166°,分子间π-π相互作用的最小距离为3.643(A);Zn(4-MeBTZ)2的HOMO能级为-5.84 eV,光学带隙为2.37 eV)最大发射波长为470nm,双层结构器件的启亮电压为2.3 V,当电压为13.1 V时达到最大亮度为160 cd·cm-2.