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- W2389093852 abstract "Semiempirical calculations at the PM3 and AM1 levels of theory have been performed on TATB and its derivatives.The fully optimized geometries and electronic structures were obtained.It was shown that the Wiberg's bond orders of C-NO2(WCN)are less or much less than those of all the other C-N or C-C bonds.A three order or a two order polynomial equation was obtained for PM3 or AM1 result respectively,with correlation coefficient r≥092 The sensitivity is hardly affected by the value of WCN when WCN090,indicating that the explosives are sensitive.There is a good linear relationship between the value of h50% and WCN when WCN090.The sensitivity dramatically decreases as the bond order of C-NO2 (WCN) increases on that condition.These results are in good agreement with the principle of smallest bond order that is used to judge the sensitivity." @default.
- W2389093852 created "2016-06-24" @default.
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- W2389093852 date "2003-01-01" @default.
- W2389093852 modified "2023-09-25" @default.
- W2389093852 title "Relationship between the impact sensitivity and bond order of C-NO_2 for TATB and its derivatives" @default.
- W2389093852 hasPublicationYear "2003" @default.
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