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Combined experimental and theoretical investigation on the magnetic properties derived from the coordination of 6-methyl-2-oxonicotinate to 3d-metal ions
Dalton Transactions ( IF 3.5 ) Pub Date : 2022-06-08 , DOI: 10.1039/d2dt00838f Laura Razquin-Bobillo 1 , Oier Pajuelo-Corral 1 , Beñat Artetxe 2 , Andoni Zabala-Lekuona 1 , Duane Choquesillo-Lazarte 3 , Antonio Rodríguez-Diéguez 4 , Eider San Sebastian 1 , Javier Cepeda 1
Dalton Transactions ( IF 3.5 ) Pub Date : 2022-06-08 , DOI: 10.1039/d2dt00838f Laura Razquin-Bobillo 1 , Oier Pajuelo-Corral 1 , Beñat Artetxe 2 , Andoni Zabala-Lekuona 1 , Duane Choquesillo-Lazarte 3 , Antonio Rodríguez-Diéguez 4 , Eider San Sebastian 1 , Javier Cepeda 1
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Five new compounds are reported herein starting from 2-hydroxy-6-methylnicotinic acid (H2h6mnic) and first-row transition metal ions, although H2h6mnic shows a prototropy in solution to lead to the 6-methyl-2-oxonicotinate (6m2onic) ligand that is the molecule eventually present in the compounds. The structural and chemical characterization reveals the following chemical formulae: {[MnNa(μ3-6m2onic)2(μ-6m2onic)(MeOH)]·H2O·MeOH}n (1Mn), {[M2Na2(μ3-6m2onic)2(μ-6m2onic)2(μ-H2O)(H2O)6](NO3)2}n [MII = Co (2Co) and Ni (3Ni)], 2[Cu2(6m2onic)3(μ-6m2onic)(MeOH)]·[Cu2(6m2onic)2(μ-6m2onic)2]·2[Cu(6m2onic)2(MeOH)]·32H2O (4Cu) and {[Cu(μ-6m2onic)2]·6H2O}n (5Cu) (where 6m2onic = 6-methyl-2-oxonicotinate). An unusual structural diversity is observed for the compounds, ranging from isolated complexes (in 4Cu), 1D arrays (in 1Mn and 5Cu) and 3D frameworks (in 2Co and 3Ni). Magnetic properties have been studied for all compounds. Analysis of the magnetic dc susceptibility and magnetization data for 4Cu and 5Cu suggests the occurrence of ferromagnetic exchange, which is well explained by broken-symmetry and CASSCF calculations. The sizeable easy-plane magnetic anisotropy present in compound 2Co allows for a field-induced magnet behaviour with an experimental effective energy barrier of 16.2 cm−1, although the slow relaxation seems to be best described through Raman and direct processes in agreement with the results of ab initio calculations.
中文翻译：
6-甲基-2-氧代烟酸与3d-金属离子配位磁性的实验和理论研究
本文报道了从 2-羟基-6-甲基烟酸 (H2h6mnic) 和第一排过渡金属离子开始的五种新化合物，尽管 H2h6mnic 在溶液中显示出原性，从而导致 6-甲基-2-氧代烟酸 (6m2onic) 配体是最终存在于化合物中的分子。结构和化学表征揭示了以下化学式：{[MnNa(μ 3 -6m2onic) 2 (μ-6m2onic)(MeOH)]·H 2 O·MeOH} n ( 1 Mn ), {[M 2 Na 2 ( μ 3 -6m2onic) 2 (μ-6m2onic) 2 (μ-H 2 O)(H 2 O) 6 ](NO3 ) 2 } n [M II = Co ( 2 Co ) 和 Ni ( 3 Ni )], 2[Cu 2 (6m2onic) 3 (μ-6m2onic)(MeOH)]·[Cu 2 (6m2onic) 2 (μ- 6m2onic) 2 ]·2[Cu(6m2onic) 2 (MeOH)]·32H 2 O ( 4 Cu ) 和 {[Cu(μ-6m2onic) 2 ]·6H 2 O} n ( 5 Cu ) (其中 6m2onic = 6 -甲基-2-氧代烟酸酯）。观察到化合物具有不同寻常的结构多样性，从孤立的配合物（在4 Cu)、一维阵列（在1 Mn和5 Cu中）和 3D 框架（在2 Co和3 Ni中）。已经研究了所有化合物的磁性。对4 Cu和5 Cu的直流磁化率和磁化数据的分析表明发生了铁磁交换，这可以通过破坏对称性和 CASSCF 计算得到很好的解释。化合物2 Co中存在的相当大的易平面磁各向异性允许场感应磁行为，实验有效能垒为 16.2 cm -1，尽管缓慢弛豫似乎最好通过拉曼和直接过程来描述，这与从头计算的结果一致。
更新日期：2022-06-08
中文翻译：
6-甲基-2-氧代烟酸与3d-金属离子配位磁性的实验和理论研究
本文报道了从 2-羟基-6-甲基烟酸 (H2h6mnic) 和第一排过渡金属离子开始的五种新化合物，尽管 H2h6mnic 在溶液中显示出原性，从而导致 6-甲基-2-氧代烟酸 (6m2onic) 配体是最终存在于化合物中的分子。结构和化学表征揭示了以下化学式：{[MnNa(μ 3 -6m2onic) 2 (μ-6m2onic)(MeOH)]·H 2 O·MeOH} n ( 1 Mn ), {[M 2 Na 2 ( μ 3 -6m2onic) 2 (μ-6m2onic) 2 (μ-H 2 O)(H 2 O) 6 ](NO3 ) 2 } n [M II = Co ( 2 Co ) 和 Ni ( 3 Ni )], 2[Cu 2 (6m2onic) 3 (μ-6m2onic)(MeOH)]·[Cu 2 (6m2onic) 2 (μ- 6m2onic) 2 ]·2[Cu(6m2onic) 2 (MeOH)]·32H 2 O ( 4 Cu ) 和 {[Cu(μ-6m2onic) 2 ]·6H 2 O} n ( 5 Cu ) (其中 6m2onic = 6 -甲基-2-氧代烟酸酯）。观察到化合物具有不同寻常的结构多样性，从孤立的配合物（在4 Cu)、一维阵列（在1 Mn和5 Cu中）和 3D 框架（在2 Co和3 Ni中）。已经研究了所有化合物的磁性。对4 Cu和5 Cu的直流磁化率和磁化数据的分析表明发生了铁磁交换，这可以通过破坏对称性和 CASSCF 计算得到很好的解释。化合物2 Co中存在的相当大的易平面磁各向异性允许场感应磁行为，实验有效能垒为 16.2 cm -1，尽管缓慢弛豫似乎最好通过拉曼和直接过程来描述，这与从头计算的结果一致。
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