Zinc Metal-Organic Coordination Polymer with 4,7-di(1,2,4-triazol-1-yl)-2,1,3-Benzothiadiazole and 1,4-Naphthalene Dicarboxylic Acid: Luminescent Properties and Guest–Host Charge Transfer

IF 1.4 4区 化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR
D. I. Pavlov, A. A. Ryadun, V. P. Fedin, A. S. Potapov
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引用次数: 0

Abstract

Metal-organic coordination polymer {[Zn7O2(tr2btd)2(1,4-ndc)6]·2tr2btd}n representing an inclusion compound of free ligand molecules in the pores of the 3D framework is synthesized by the interaction of zinc 4,7-di(1,2,4-triazol-1-yl)-2,1,3-benzothiadiazole (tr2btd) nitrate and 1,4-naphthalene dicarboxylic acid (1,4-H2ndc). Features of the interaction of guest molecules with the framework are investigated by single crystal X-ray diffraction, IR spectroscopy, and quantum chemical calculations. The study of the luminescent properties of compounds shows a bathochromic shift of the emission maximum that is unusual for coordination polymers with tr2btd as a linker. Quantum chemical calculations at the density functional theory level reveals charge transfer between the guest molecule and the framework during emission.

Abstract Image

含4,7-二(1,2,4-三唑-1-基)-2,1,3-苯并噻唑和1,4-萘二羧酸的锌金属-有机配位聚合物:发光性质和主客体电荷转移
以4,7-二(1,2,4-三唑-1-基)-2,1,3-苯并噻唑二唑(tr2btd)硝酸锌与1,4-萘二甲酸(1,4- h2ndc)相互作用合成了金属-有机配位聚合物{[Zn7O2(tr2btd)2(1,4-ndc)6]·2tr2btd}n,表征了三维骨架孔隙中自由配体分子的包合物。利用单晶x射线衍射、红外光谱和量子化学计算研究了客体分子与骨架相互作用的特征。对化合物发光性质的研究表明,以tr2btd为连接体的配位聚合物的最大发射量发生了不寻常的色移。在密度泛函理论水平上的量子化学计算揭示了在发射过程中客体分子和骨架之间的电荷转移。
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来源期刊
Journal of Structural Chemistry
Journal of Structural Chemistry 化学-无机化学与核化学
CiteScore
1.60
自引率
12.50%
发文量
142
审稿时长
8.3 months
期刊介绍: Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.
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