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一种新型铋双咪唑化合物的光致发光、半导体性质及理论计算

Photoluminescence, semiconductive properties and theoretical calculation of a novel bismuth biimidazole compound.

作者信息

Zhang Ding-Wa, Chen Wen-Tong, Wang Yin-Feng

机构信息

Institute of Applied Chemistry, Jinggangshan University, Ji'an, Jiangxi, China.

Key Laboratory of Jiangxi Province for Persistent Pollutants Control and Resources Recycle, Nanchang Hangkong University, Nanchang, Jiangxi, China.

出版信息

Luminescence. 2017 Mar;32(2):201-205. doi: 10.1002/bio.3168. Epub 2016 Jun 29.

DOI:10.1002/bio.3168
PMID:27352995
Abstract

A novel bismuth biimidazole compound, [(BiCl )-(μ -Cl) -(BiCl )][(CH ) -2,2'-biimidazole] (1) with the (CH ) -2,2'-biimidazole moiety generated in situ, was successfully prepared under hydrothermal conditions and structurally characterized using a single-crystal X-ray diffraction technique. Compound 1 is characteristic of an isolated structure, consisting of [(BiCl )-(μ -Cl) -(BiCl )] and (CH ) -2,2'-biimidazole moieties. Solid-state photoluminescence measurement reveals that it shows a strong emission in the blue region. Time-dependent density functional theory studies show that this emission is ascribed to metal-to-ligand charge transfer. The solid-state diffuse reflectance spectrum reveals the existence of an optical band gap of 2.09 eV, indicating that it is a semiconductor.

摘要

一种新型铋双咪唑化合物[(BiCl )-(μ -Cl) -(BiCl )](CH ) -2,2'-联咪唑,其中(CH ) -2,2'-联咪唑部分是原位生成的,在水热条件下成功制备,并使用单晶X射线衍射技术进行了结构表征。化合物1具有孤立结构的特征,由[(BiCl )-(μ -Cl) -(BiCl )]和(CH ) -2,2'-联咪唑部分组成。固态光致发光测量表明它在蓝色区域有强烈发射。含时密度泛函理论研究表明这种发射归因于金属到配体的电荷转移。固态漫反射光谱揭示存在2.09 eV的光学带隙,表明它是一种半导体。

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