酰基吡唑啉β-二酮配体的结构和配位性能研究

Study on Structure and Coordination Properties of the Pyrazolin β-Diketone Ligands

利用 Sybyl6 .3软件 ,对 1 -苯基 - 3 -甲基 - 4- (邻 -甲酰基苯甲酸 ) - 2 -吡唑啉 - 5 -酮 (化合物 A)和 1 -苯基 - 3 -甲基 - 4- (顺 -乙酰基丁烯酸 ) - 2 -吡唑啉 - 5 -酮 (化合物 B)进行了分子力学计算 ,得到其酮式、环烯醇式和链烯醇式的最低能量构象分子 .并利用 MOPAC程序中的 PM3方法对这两种化合物六种不同构型的分子进行了量化计算和配位性能研究 .结果表明这两种化合物均具有较好的配位能力 ,且以链烯醇式构型最稳定 .

By using Sybyl6.3 software, the two pyrazolin β-diketone ligands: 3-methyl-1-phenyl-4-( o -formylbenzoic acid)-2-pyrazolin-5-one (compound A) and 3-methyl-1-phenyl-4-( cis -acylbutenoic acid)-2-pyrazolin-5-one (compound B) have been synthesized and characterized. The different configurations of the two new pyrazolin β-diketone compounds have been designed by using the molecular mechanism program and the lowest energy conformation has been obtained. Then the calculation of quantum chemistry has been carried out with PM3 method using MOPAC programme. The calculation results of the quantum chemistry and coordination properties about the six types of the structure of the two compounds have been studied. They show that the lowest energy configurations possess an appropriate coordination environment.