Molecular Structure and Luminescent Property of Bis(2-(4-Methyl-2-Hydroxyphenyl)benzothiazolate) Zinc
XU Hui-xia1,2, CHEN Liu-qing1,2, WANG Hua1,2, HAO Yu-ying1, XU Bing-she1,2*
1. Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan 030024, China 2. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China
Abstract：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) ，b=12.161 7(15) ，c=12.871 9(16) ，α=63.492(2)°，β=84.825(2) °，γ=71.187(2)°. The steric hindrance provided by introduction methyl groups on phenoxide ring prohibited effectively the formation of pentacoordinate complex. There is distinct intermolecular π—π 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.
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