The investigation of the quantitative structure–activity relationships between the structure of hydrazine derivatives and the reduction of Np(VI)

The 3D structure of hydrazine derivatives was optimized and their energy was calculated by density functional theory with B3LYP method and 6-311 + (3 d , 3 p ) basis set. The results show that the reaction relationship between the structure of hydrazine derivatives and Np(VI) could be explained by two quantitative structure–activity relationships equations. In Eq. 1 , the lowest unoccupied molecular orbital energy is a major factor affecting the reduction rate, and it is negatively correlated with the reaction rate. In Eq. 2 , the molecular dipole moment and hydrophobic parameters are the most important factors affecting the reduction rate. The molecular dipole moment is negatively correlated with the reaction rate, but the hydrophobic parameter is positively correlated with the reaction rate.