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1?苯基?3?甲基?4?苯甲酰基?5?吡唑啉酮镝(Ⅲ)配合物的晶体结构、磁性及理论分析
引用本文:景佳慧,刘斌,孟银杉,张义权,陆海全,刘姗姗.1?苯基?3?甲基?4?苯甲酰基?5?吡唑啉酮镝(Ⅲ)配合物的晶体结构、磁性及理论分析[J].无机化学学报,2021,37(4):623-628.
作者姓名:景佳慧  刘斌  孟银杉  张义权  陆海全  刘姗姗
作者单位:北京石油化工学院化学工程学院, 燃料清洁化及高效催化减排技术北京市重点实验室, 北京 102617;大连理工大学, 精细化工国家重点实验室, 大连 116024;北京大学化学与分子工程学院, 北京分子科学国家实验室, 稀土材料化学及应用国家重点实验室, 北京 100871;南京师范大学, 江苏省大规模复杂系统数值模拟重点实验室, 南京 210023
基金项目:北京市自然科学基金(No.2202016)和国家自然科学基金(No.21602013)资助。
摘    要:采用缓慢挥发法合成了一例单核镝配合物Dy(pmbp)3(H2O)2]·CH3CN(1),(Hpmbp=1?苯基?3?甲基?4?苯甲酰基?5?吡唑啉酮)。单晶X射线衍射数据表明镝离子与3个pmbp-配体和2个H2O分子配位,形成八配位的扭曲四方反棱柱构型。磁性测试表明配合物1在加场下可以表现出慢的磁弛豫行为,其有效能垒为42 K。通过理论计算得出了配合物1的磁易轴方向,并解释了其磁学性能。磁构关系研究分析了pmbp-配体的共轭效应对配合物1磁各向异性的影响。

关 键 词:β?二酮  单分子磁体  磁各向异性  共轭效应
收稿时间:2020/9/20 0:00:00
修稿时间:2020/12/19 0:00:00

Crystal Structure, Magnetic Properties and Theoretical Investigation of a Dysprsoium Complex Based on 1-Phenyl-3-methyl-4-benzoyl-pyrazol-5-one
JING Jia-Hui,LIU Bin,MENG Yin-Shan,ZHANG Yi-Quan,LU Hai-Quan,LIU Shan-Shan.Crystal Structure, Magnetic Properties and Theoretical Investigation of a Dysprsoium Complex Based on 1-Phenyl-3-methyl-4-benzoyl-pyrazol-5-one[J].Chinese Journal of Inorganic Chemistry,2021,37(4):623-628.
Authors:JING Jia-Hui  LIU Bin  MENG Yin-Shan  ZHANG Yi-Quan  LU Hai-Quan  LIU Shan-Shan
Affiliation:Beijing Key Laboratory of Fuels Cleaning and Advanced Catalytic Emission Reduction Technology, College of Chemical Engineering, Beijing Institute of Petrochemical Technology, Beijing 102617, China;State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian, Liaoning 116024, China;Beijing National Laboratory for Molecular Sciences, Beijing Key Laboratory for Magnetoelectric Materials and Devices, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China;Jiangsu Key Laboratory for NSLSCS, School of Physical Science and Technology, Nanjing Normal University, Nanjing 210023, China
Abstract:A mononuclear dysprosium complex Dy(pmbp)3(H2O)2]·CH3CN(1)(Hpmbp=1-phenyl-3-methyl-4-benzoyl-pyrazol-5-one) was synthesized by the slow evaporation method. The complex exhibits a distorted square antiprism geometry around Dy(Ⅲ)ion, which coordinates to three pmbp-and two H2O ligands. The magnetic properties measurements show that 1 can exhibit a slow magnetic relaxation behavior under an applied dc field, and the effective energy barrier was 42 K. The ab intio calculations point out that the magnetic easy axis is along the direction of two pmbp-ligands in trans position, and the gz value of low-lying ground state was 18.818. Magneto-structural correlation studies analyzed the influence of conjugation effect in pmbp-ligand on the magnetic anisotropy of complex 1.CCDC: 2032517.
Keywords:β?diketone  single?molecule magnet  magnetic anisotropy  conjugation effect
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