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通过水热反应,合成了一个新的单核钴髤配合物[Co(p-MBA)2(phen)(H2O)]·(p-MBA),用元素分析和红外光谱对配合物进行了表征。X-射线单晶衍射表明,配合物属三斜晶系,空间群P1,晶胞参数:a=1.06588(8)nm,b=1.12873(8)nm,c=16.1181(13)nm,α=76.9890(10)°,β=71.2280(10)°,γ=63.6830(10)°,V=1.6379(2)nm3,Z=2,Dc=1.443g·cm-3,R1[I>2σ(I)]=0.0444,wR2[I>2σ(I)]=0.0881。钴髤分别与来自1个邻菲咯啉的2个氮原子、2个对甲基苯甲酸根的3个氧原子和1个水分子中的1个氧原子配位,形成变形的八面体结构。配合物通过强的O-H…O氢键作用形成了二聚体结构,该二聚体又通过分子间弱的C-H…O氢键作用形成了一维链状结构。对配合物中[Co(p-MBA)(phen)(H2O)2]结构单元进行了量子化学从头计算。
A new mononuclear cobalt complex [Co (p-MBA) 2 (phen) (H2O)] · (p-MBA) was synthesized by hydrothermal reaction. The complex was characterized by elemental analysis and infrared spectroscopy . X-ray single crystal diffraction showed that the complex belongs to the triclinic system with space group P1. The unit cell parameters are a = 1.06588 (8) nm, b = 1.12873 (8) nm and c = (2) nm3, Z = 2, Dc = 1.443g · cm-3, and the value of R1 [I> 2σ (I) is 76.9890 (10) °, β = 71.2280 (10) °, γ = 63.6830 )] = 0.0444, wR2 [I> 2σ (I)] = 0.0881. Cobalt 髤 respectively from two adjacent two phenanthroline nitrogen atoms, two para-methylbenzoate three oxygen atoms and one water molecule in one oxygen atoms, forming a deformed octahedral structure . The complex forms a dimeric structure by a strong O-H ... O hydrogen bond, which in turn forms a one-dimensional chain structure via a weak C-H ... O hydrogen bond between molecules. Quantum ab initio calculations of [Co (p-MBA) (phen) (H2O) 2] building blocks in the complex were performed.