几种含钌化合物水解反应的理论探究  

Theoretical research on hydrolysis reaction of several ruthenium compounds

作　　者：李慧[1] 王章涛 包德才[1] 张强[1] LI Hui;WANG Zhangtao;BAO Decai;ZHANG Qiang(College of Chemistry and Chemical engineering,Bohai University,Jinzhou 121013,China)

机构地区：[1]渤海大学化学化工学院,辽宁锦州121013

出　　处：《渤海大学学报（自然科学版）》2020年第1期23-29,共7页Journal of Bohai University:Natural Science Edition

基　　金：辽宁省自然科学基金项目(No:20180550993).

摘　　要：NAMI-A是含有六个配体的含钌化合物,除了咪唑环很难水解外,其他配体均可能发生水解反应.分别用吲唑配体、1,2,4-三唑配体、1-氨基-1,2,4-三唑配体和1-甲基-1,2,4-三唑配体来代替NAMI-A中的咪唑环配体,得到了四种NAMI-A类似物,利用理论方法探究了四种化合物的水解反应路径并计算反应所需的活化自由能.结果表明四种NAMI-A类似物均会发生氯离子配体的水解反应,其中含有吲唑配体的化合物水解所需的活化自由能最小.There are six ligands in NAMI-A which is an octahedral Ruthenium compound.The Cl-ligands and DMSO ligand in NAMI-A can be replaced by H2O,but the hydrolysis reaction of imidazole ligand is difficult to occur.We obtained four NAMI-A analogues by replaced the imidazole ligand in NAMI-A by indazole ligand、1,2,4-triazole ligand、1-amino-1,2,4-triazole ligand and 1-methyl-1,2,4-triazole ligand,respectively.The hydrolysis reaction paths and the activation free energies were obtained by theoretical method.Based on analysis of structures and activation free energies,we can know that four ruthenium complexes can undergo Cl--H2O exchange reaction,and the activation free energy of the complex with indazole ligand is smaller than others.

关 键 词：含钌化合物 水解反应 活化自由能 

分 类 号：O646[理学—物理化学]