无盐有机还原剂结构与其氧化产物的定量关系

Relationship Between Structure of Salt-Free Organic Reductant and Its Oxidation Products

对羟胺、N,N-二甲基羟胺、甲醛肟、氨基羟基脲和对二氨基脲五种还原剂及其氧化产物进行了分析,并通过分子结构描述符研究了还原剂结构与其相应氧化产物之间的构效关系。结果表明:还原剂氧化产物包含N2、CH3OH、CH4、CH2O和CHOOH等,还原剂分子结构描述符与其相应氧化产物构效关系方程拟合良好,对新还原剂开发具有较强的指导意义;氨基羟基脲的氧化产物简单,在PUREX流程中具有良好的应用前景。

The quantitative structure-activity relationship(QSAR)between the structure of several salt-free organic reductant that include hydroxylamine,N,N-dimethylhydroxylamine,formaldoxime,hydroxysemicarbazide and carbohydrazide,and their oxidation products have been studied by molecular structure descriptor,and the partly oxidation products have been detected.The result show that their oxidation products include N_2,CH_3OH,CH_4,CH_2O and CHOOH etc.The equation has been fitting through the molecular structure descriptors of reductants and their corresponding oxidation products and the linear relation of the equations are very good.They have a strong guidance for the development of new reductants.And hydroxysemicarbazide has good application prospects in PUREX process because its oxidation products meet the special requirements of the nuclear fuel reprocessing.