journal6 ›› 2008, Vol. 29 ›› Issue (5): 81-86.

• Chemistry and chemical engineering • Previous Articles     Next Articles

  

  1.  (School of Chemistry and Chemical Engineering,Xuzhou Normal University,Xuzhou  221116,Jiangsu China)
  • Online:2008-09-25 Published:2012-05-20

Abstract: An atom-type electrotopological state index (Ek) was used to describe the structures of polynitroaromatics and a quantitative linear relationship model (QSPR) between the Ek and the impact sensitivity (lg H50) was developed by using multiple linear regression and Leaps-and-Bounds regression. For the QSPR model,the correlation coefficient (R) is 0.930,the standard deviation value (s) 0.356. It is verified by Jacknnife test that the QSPR has good robustness and predictive ability.The result shows that main structural factors influencing the impact sensitivity of polynitroaromatics are 5 substructures:donor group —CH2—,—O—,—NH2,and electron withdrawing group =O,—Cl,which are related with the bond dissociation energy of the trigger bond C—NO2.Hence,the electrotopological state index can be used to study the quantitative structure-impact sensitivity relationship of polynitroaromatics.

Key words: polynitroaromatics, impact sensitivity, atom-type electrotopological state index, quantitative structure-property relationship(QSPR)

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