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On quantitative structure–activity relationships between hydrazine derivatives and β irradiation

  • Ling-Yu Wang
  • Yan Wang
  • Da-Qing Cui
  • Song-Tao Xiao
  • Xiao-Dong Liu
  • Ying-Gen OuYang
  • Cong Huang
Article
  • 29 Downloads

Abstract

In this study, solutions of hydrazine and its derivatives were irradiated using a pulsed electron beam to determine the half-reaction time of radiolysis. 3D structures of the hydrazine derivatives were optimized, and their energies were calculated using density functional theory with the B3LYP method and 6 − 311 + (3d, 3p) basis set. For the first time, the 3D quantitative structure–activity relationship (QSAR) equation describing the relationship between the hydrazine derivative structures and rate of radiolysis has been established using SPSS software. Pearson correlation analysis revealed a close correlation between the total energies of the molecules and half-reaction times. In the QSAR equation, Y = − 7583.464 + 54.687X1+ 94333.586X2, Y, X1, and X2 are the half-reaction time, total energy of the molecule, and orbital transition energy, respectively. The significance levels of the regression coefficients were 0.006 and 0.031, i.e., both less than 0.05. Thus, this model fully explains the relationship between hydrazine derivatives and β radiolysis stability. The results show that the total energy of the molecule and orbital transition energy are the main factors that influence the β radiolysis stability of these hydrazine derivatives.

Keywords

Hydrazine derivatives β Irradiation Radiolysis stability Quantitative structure–activity relationships 

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Copyright information

© Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Chinese Nuclear Society, Science Press China and Springer Nature Singapore Pte Ltd. 2018

Authors and Affiliations

  • Ling-Yu Wang
    • 1
    • 2
  • Yan Wang
    • 2
  • Da-Qing Cui
    • 2
  • Song-Tao Xiao
    • 2
  • Xiao-Dong Liu
    • 1
  • Ying-Gen OuYang
    • 2
  • Cong Huang
    • 2
  1. 1.Fundamental Science on Radioactive Geology and Exploration Technology LaboratoryEast China University of TechnologyNanchangChina
  2. 2.China Institute of Atomic EnergyBeijingChina

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