摘要
苯并咪唑衍生物是一类具有广泛应用价值的有机物。在溶剂热条件下,以1,3-二(2-甲基吡啶)-苯并咪唑溴盐(L)为配体,与Co 2+反应,成功合成了配合物Co(L)Cl 3。通过红外光谱、X射线单晶衍射、粉末衍射等方法对其结构进行了表征,通过理论计算得出配合物的前线轨道能量及分布、能带间隙、Mülliken原子电荷。结果表明该配合物通过形成配位键降低金属中心电荷。
As a kind of organic compounds,benzimidazole derivatives are of wide application value.Under the condition of solvent heat and reaction with Co 2+,a mononuclear complex Co(L)Cl 3 is successfully synthesized by employing 1,3-Bis(2-methylpyridine)-benzimidazole bromide(L)as ligand.Its structure is characterized by infrared spectroscopy,X-ray single crystal diffraction,X-ray powder diffraction and other methods.Its frontier orbital energy and distribution,energy band gap and Mülliken atomic charge are obtained by theoretical calculation.The results show that the complex has reduced the charge of metal center by forming coordination bonds.
作者
梁光明
郑黎
李姿
徐美玉
黄廷洪
LIANG Guangming;ZHENG Li;LI Zi;XU Meiyu;HUANG Tinghong(College of Chemistry and Chemical Engineering,China West Normal University,Nanchong Sichuan 637009,China;Key Laboratory of Chemical Synthesis and Pollution Control of Sichuan Province,China West Normal University,Nanchong Sichuan 637009,China;School of Chemical Engineering,Sichuan University of Science&Engineering,Zigong Sichuan 643000,China)
出处
《西华师范大学学报（自然科学版）》
2020年第4期385-389,共5页
Journal of China West Normal University(Natural Sciences)
基金
化学合成与污染控制四川省重点实验室开放项目(LZJ1904)。
关键词
苯并咪唑
配合物
晶体结构
理论计算
能带间隙
benzimidazole
complex
crystal structure
theoretical calculation
energy band gap
