【摘要】 [Mn2(cyclen)2(μ-O)2](ClO4)3.4 H2O(cyclen=1,4,7,10-四氮杂环十二烷)是一种新型的Mn(Ⅲ/Ⅳ)混合价双核配合物.为了了解其详细的结构信息,在其晶体结构基础上进行了量子化学研究;同时在相同水平上计算了优化结构的前沿分子轨道及自然电荷分布.结果表明,采用B3LYP/6-31G(d)方法对其结构进行优化,优化结果与实验结果吻合良好.更多还原

【Abstract】 [Mn2(cyclen)2(μ-O)2](ClO4)3·4H2O(cyclen=1,4,7,10-tetraazacyclododecan) is a new type of mixed-valence Mn(Ⅲ/Ⅳ) complex.In order to acquire more insights into the structural information of the complex,quantum chemical calculations were conducted in connection with its electronic structure.At the same time,frontier molecular orbital and natural charge population of the optimized structure of the complex were calculated at the same level to analyze the properties.It was found that in terms of the calculation and optimization of the structure of the complex using B3LYP/6-31G(d) theory,the theoretical results agreed well with experimental ones.更多还原