【摘要】 在温和条件下,以对甲苯磺酰氯为初始原料合成了具有新颖Ni-O(磺酰基)配键的磺酰腙镍(Ⅱ)配合物NiL2(HL:4-甲基-N′-(吡啶-2-亚甲基)苯磺酰肼)。晶体结构研究表明,该配合物仅通过π…π和C-H…π作用组装成两种不同类型的二聚体,一是通过平行四重芳基环绕(P4AE:由面对面(OFF)和边对面(EF)π堆积组成)相互作用组装而成,二是仅通过OFF相互作用进行组装。沿着c轴方向,两类二聚体通过P4AE和OFF作用的组合,以"头碰头"形式组装成一维链。每个二聚体均包含了两种不同的对映体形式。利用B3LYP/6-31++G**方法,对两种二聚体结构单元单点能计算表明,具有P4AE作用的二聚体存在着OFF和EF的协同作用,也印证和和支持了实验结果。光谱研究确证溶液中Ni(Ⅱ)和HL形成了物质的量之比为1∶2配合物。更多还原

【Abstract】 An intriguing supramolecular complex NiL2(HL:(E)-4-methyl-N′-(pyridin-2-ylmethylene) benzenesulfonohydrazide) with novel Ni-O(sulfonyl) coordination bond has been synthesized and characterized.The structural studies indicate that two types of dimers are assembled via intermolecular offset face-to-face π … π stacking(OFF) and edge-to-face C-H…π(EF) interactions between two pyridyl rings in the crystal structure of NiL2.Each dimer exists in two enantiomeric forms.The DFT calculation indicates that the parallel fourfold aryl embrace(P4AE) interactions,with one OFF interaction and two EF interactions,are stronger than that of only OFF,which can be called synergistic effects.The spectral studies show that the ratio of Ni (Ⅱ) to HL is 1∶2 in this compound.CCDC:773667.更多还原