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The first pentagonal-bipyramidal vanadium(III) complexes with a Schiff-base N3O2 pentadentate ligand: synthesis, structure and magnetic properties
Dalton Transactions ( IF 3.5 ) Pub Date : 2020-10-05 , DOI: 10.1039/d0dt03092a Tamara A. Bazhenova 1, 2, 3, 4 , Leokadiya V. Zorina 2, 3, 4, 5 , Sergey V. Simonov 2, 3, 4, 5 , Vladimir S. Mironov 1, 2, 3, 4, 6 , Olga V. Maximova 1, 2, 3, 4, 7 , Lena Spillecke 8, 9, 10, 11 , Changhyun Koo 8, 9, 10, 11 , Rüdiger Klingeler 8, 9, 10, 11, 12 , Yuriy V. Manakin 1, 2, 3, 4 , Alexander N. Vasiliev 4, 7, 13, 14, 15 , Eduard B. Yagubskii 1, 2, 3, 4
Dalton Transactions ( IF 3.5 ) Pub Date : 2020-10-05 , DOI: 10.1039/d0dt03092a Tamara A. Bazhenova 1, 2, 3, 4 , Leokadiya V. Zorina 2, 3, 4, 5 , Sergey V. Simonov 2, 3, 4, 5 , Vladimir S. Mironov 1, 2, 3, 4, 6 , Olga V. Maximova 1, 2, 3, 4, 7 , Lena Spillecke 8, 9, 10, 11 , Changhyun Koo 8, 9, 10, 11 , Rüdiger Klingeler 8, 9, 10, 11, 12 , Yuriy V. Manakin 1, 2, 3, 4 , Alexander N. Vasiliev 4, 7, 13, 14, 15 , Eduard B. Yagubskii 1, 2, 3, 4
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A series of three mononuclear pentagonal-bipyramidal V(III) complexes with the equatorial pentadentate N3O2 ligand (2,6-diacethylpyridinebis(benzoylhydrazone), H2DAPBH) in the different charge states (H2DAPBH0, HDAPBH1−, DAPBH2−) and various apical ligands (Cl−, CH3OH, SCN−) were synthesized and characterized structurally and magnetically: [V(H2DAPBH)Cl2]Cl·C2H5OH (1), [V(HDAPBH)(NCS)2]·0.5CH3CN·0.5CH3OH (2) and [V(DAPBH)(CH3OH)2]Cl·CH3OH (3). All three complexes reveal paramagnetic behavior, resulting from isolated S = 1 spins with positive zero-field splitting energy expected for the high-spin ground state of the V3+ (3d2) ion in a PBP coordination. Detailed high-field EPR measurements for compound 3 show that its magnetic properties are best described by using the spin Hamiltonian with the positive ZFS energy (D = +4.1 cm−1) and pronounced dimer-like antiferromagnetic spin coupling (J = −1.1 cm−1). Theoretical analysis based on superexchange calculations reveals that the long-range spin coupling between distant V3+ ions (8.65 Å) is mediated through π-stacking contacts between the planar DAPBH2− ligands of two neighboring [V(DAPBH)(CH3OH)2]+ complexes.
中文翻译：
第一种具有席夫碱N3O2五齿配体的五角-双锥体钒（III）配合物：合成，结构和磁性
一系列三单核五边形双锥V（III）与赤道五齿络合物Ñ 3 Ô 2配体（2,6- diacethylpyridinebis（苯甲酰），H 2在不同的电荷状态DAPBH）（H 2 DAPBH 0，HDAPBH 1-，DAPBH 2-）和各种配位体心尖（CL -，CH 3 OH，SCN - ）的合成和表征在结构上和磁：[V（H 2 DAPBH）氯2 ]氯·C 2 H ^ 5 OH（1），[ V（HDAPBH）（NCS）2 ]·0.5CH3 CN·0.5CH 3 OH（ 2）和[V（DAPBH）（CH 3 OH） 2 ] Cl·CH 3 OH（ 3）。所有这三个络合物均显示出顺磁行为，这是由孤立的S = 1自旋所引起的，该自旋具有在PBP配位中对V 3+（3d 2）离子的高自旋基态预期为正的零场分裂能。化合物3的详细高场EPR测量表明，使用具有正ZFS能量（ D = +4.1 cm -1）的自旋哈密顿量和明显的二聚体状反铁磁自旋耦合（ J= -1.1 cm -1）。基于超交换计算的理论分析表明，遥远的V 3+离子（8.65Å）之间的远距离自旋耦合是通过两个相邻[V（DAPBH）（CH 3 OH ）的平面DAPBH 2-配体之间的π堆积接触介导的）2 ] +复合体。
更新日期：2020-11-03
中文翻译：
第一种具有席夫碱N3O2五齿配体的五角-双锥体钒（III）配合物：合成，结构和磁性
一系列三单核五边形双锥V（III）与赤道五齿络合物Ñ 3 Ô 2配体（2,6- diacethylpyridinebis（苯甲酰），H 2在不同的电荷状态DAPBH）（H 2 DAPBH 0，HDAPBH 1-，DAPBH 2-）和各种配位体心尖（CL -，CH 3 OH，SCN - ）的合成和表征在结构上和磁：[V（H 2 DAPBH）氯2 ]氯·C 2 H ^ 5 OH（1），[ V（HDAPBH）（NCS）2 ]·0.5CH3 CN·0.5CH 3 OH（ 2）和[V（DAPBH）（CH 3 OH） 2 ] Cl·CH 3 OH（ 3）。所有这三个络合物均显示出顺磁行为，这是由孤立的S = 1自旋所引起的，该自旋具有在PBP配位中对V 3+（3d 2）离子的高自旋基态预期为正的零场分裂能。化合物3的详细高场EPR测量表明，使用具有正ZFS能量（ D = +4.1 cm -1）的自旋哈密顿量和明显的二聚体状反铁磁自旋耦合（ J= -1.1 cm -1）。基于超交换计算的理论分析表明，遥远的V 3+离子（8.65Å）之间的远距离自旋耦合是通过两个相邻[V（DAPBH）（CH 3 OH ）的平面DAPBH 2-配体之间的π堆积接触介导的）2 ] +复合体。
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