A New Copper(I) Complex Based on 4-amino-3,5-bis(3-pyridyl)-1,2,4-triazole: Synthesis, Crystal Structure, Theoretical Study, Thermal Behavior and Luminescence

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• 作者：CHEN AI-HUA ; MENG SU-CI ; ZHOU KAI ; WANG CONG-CONG ; ZHAO WEI…
• 关键词：Copper(I) complex ; crystal structure ; dft calculations ; luminescence
• 刊名：Journal of Chemical Sciences
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：129
• 期：2
• 页码：185-191
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry/Food Science, general;
• 出版者：Springer India
• ISSN：0973-7103
• 卷排序：129

文摘

The synthesis, characterization and structure of a 1D coordination polymer {[CuBr(3-abpt)] ⋅2DMSO} _n (1) (3-abpt = 4-amino-3,5-bis(3-pyridyl)-1,2,4-triazole) is described. X-ray structural analyses reveal that 1 exhibits a 1D ladder-like chain structure and each copper(I) center in 1 displays a distorted tetrahedral coordination geometry {CuN ₃Br}. Density functional theory and time-dependent density functional theory calculations at the B3LYP/LanL2DZf + 6-31G* level were performed on complex 1 to rationalize its experimental absorption spectra. The luminescent property and thermal behavior of the complex were also investigated.