1,2-苯并异噻唑啉-3-酮配合物Cu(II)的合成、晶体结构及理论计算

Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry Pub Date : 2016-05-03 DOI:10.1080/15533174.2014.988236

Xia Li, Guanhua Zhu, Lei Dong, Chunhua Ni, Xingchen Yan, Liangmin Yu

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引用次数: 8

摘要

采用恒扩散法制备了新型铜(II)配合物[Cu2(BIT)4(DMF)2]•2DMF (BIT = 1,2-苯并异噻唑啉-3- 1,DMF = N,N-二甲基甲酰胺)。通过元素分析、红外光谱和单晶x射线衍射对晶体结构进行了表征。配合物在单斜C2/c空间群中结晶，a = 30.850 (3) Å， b = 8.5534 (8) Å， c = 21.6491 (18) Å， β= 128.487(2)°，V = 4.4716 (7) nm3, Z = 4。研究了该配合物的荧光特性。利用高斯03程序，采用密度泛函B3LYP方法对该配合物进行了理论研究。控烟条例:911350。

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Synthesis, Crystal Structure, and Theoretical Calculation of the Cu(II) Complex With 1,2-Benzisothiazolin-3-one

A novel copper(II) complex [Cu2(BIT)4(DMF)2]•2DMF (BIT = 1,2-benzisothiazolin-3-one, DMF = N,N-dimethylformamide) was synthesized via standing diffusion method. The structure of crystal was characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. The complex crystallizes in monoclinic C2/c space group and a = 30.850 (3) Å, b = 8.5534 (8) Å, c = 21.6491 (18) Å, β= 128.487 (2)°, V = 4.4716 (7) nm3, Z = 4. The fluorescent properties of the complex was studied. Theoretical study of the complex was carried out by density functional theory B3LYP method using Gaussian 03 program. CCDC: 911350.

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来源期刊

Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry 工程技术-纳米科技

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审稿时长

5 months