Abstract Two coordination polymers with molecular formula 1∞[M(L)2(4,4’-bipy)(H2O)2]n, where M stands for CoII (1) or CuII, (2), and L = 5-amino-1-phenyl-1H-pyrazole-4-carboxylate ligand were obtained by slow solvent diffusion and characterized by spectroscopic techniques, single crystal and powder X-ray diffraction, magnetic measurements, and DFT calculations. Magnetic studies carried out for complex 1 showed the key role played by the zero-field splitting and the experimental fit parameters were correlated to CASSCF calculations. Moreover, AC magnetic measurements for 1 revealed a field-induced slow relaxation of the magnetization and a single-ion magnet behavior. For the copper-containing polymer, two kinds of magnetic interactions were observed in the magnetic data and confirmed by using broken-symmetry DFT calculations: i) ferromagnetic interchain coupling mediated by the hydrogen-bonds and ii) antiferromagnetic intrachain interaction through the 4,4’-bipy ligand.

中文翻译：

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含有吡唑基配体和 4,4'-联吡啶作为间隔基的配位聚合物增强了具有单离子磁性行为的非零维化合物家族

摘要 分子式为 1∞[M(L)2(4,4'-bipy)(H2O)2]n 的两种配位聚合物，其中 M 代表 CoII (1) 或 CuII, (2)，L = 5-氨基-1-苯基-1H-吡唑-4-羧酸配体通过缓慢溶剂扩散获得，并通过光谱技术、单晶和粉末 X 射线衍射、磁性测量和 DFT 计算表征。对配合物 1 进行的磁性研究表明零场分裂所起的关键作用，并且实验拟合参数与 CASSCF 计算相关。此外，1 的交流磁测量显示磁场诱导的磁化缓慢弛豫和单离子磁体行为。对于含铜聚合物，在磁数据中观察到两种磁相互作用，并通过破缺对称 DFT 计算得到证实：