A new bioactive material of cobalt(II) with 5,10,15,20-tetrakis[4 (benzoyloxy)phenyl] porphyrin (TPBP) and bpy ligands ([Co^II(TPBP)(bpy)₂] 1) has been synthesized and characterized by Single-crystal X-ray diffraction (SCXRD), spectroscopic methods and quantum-chemistry calculations. In the crystalline structures of six coordinated Co(II) [Co^II(TPBP)(bpy)₂] 1, linear 1D polymeric chains were observed in which all the porphyrin units are aligned parallel to each other. The crystal packing is stabilized by inter-and intramolecular C–H⋯O and C–H⋯N hydrogen bonds, and by weak C–H⋯Cg π interactions. Interestingly, NBO–Second-order perturbation theory analysis, carried out at the UB3LYP/6-31G(d)/SDD DFT level of theory, demonstrated that a two-center bond between the nitrogen atoms and the cobalt ions (Co) was not found, the Co–N_py/bp interactions are coming from an electronic delocalization between the N_py/N_bp filled orbitals to the anti-bonding LP*(4) and LP*(5) metal NBOs. Mass spectroscopy, and elemental analysis were also investigated to confirm the molecular structure. The downfield shift and the peak broadening of the axial ligand resonances observed in the ¹H NMR indicated the contiguity to the paramagnetic Co(II) center. Additionally, the photophysical properties have been evaluated by UV–visible absorption, and fluorescence emission spectroscopies. Finally, bioactivity investigations revealed that free porphyrin TPBP, Co^IITPBP and complex 1 could be used as potential antioxidant agents.

合成了一种新的具有5,10,15,20-四[4（苯甲酰氧基）苯基]卟啉（TPBP）和bpy配体（[Co ^II（TPBP）（bpy）₂ ] 1）的钴（II）生物活性材料。并通过单晶X射线衍射（SCXRD），光谱方法和量子化学计算进行表征。在六个配位的Co（II）[Co ^II（TPBP）（bpy）₂ ] 1的晶体结构中观察到线性1D聚合物链，其中所有卟啉单元彼此平行排列。分子内部和内部的C–H⋯O和C–H⋯N氢键以及弱的C–H⋯Cgπ相互作用可稳定晶体堆积。有趣的是，在UB3LYP / 6-31G（d）/ SDD DFT理论水平上进行的NBO-二阶摄动理论分析表明，氮原子和钴离子（Co）之间没有两个中心键发现，Co-N _{py / bp}相互作用来自N _py / N _bp之间的电子离域作用填充到抗粘结LP *（4）和LP *（5）金属NBO的轨道上。质谱和元素分析也进行了研究，以确认分子结构。在¹ H NMR中观察到的低场位移和轴向配体共振的峰展宽表明与顺磁性Co（II）中心连续。此外，已经通过紫外可见吸收和荧光发射光谱对光物理性质进行了评估。最后，生物活性研究表明，游离卟啉TPBP，Co ^II TPBP和复合物1可用作潜在的抗氧化剂。