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- W2389716565 abstract "Thirty-two different descriptors were calculated by Gaussian98 and other programs on the basis of structure-properties.The relationships between the density,detonation velocity and impact sensitivity of aromatic nitro-compounds and the descriptors were established by quantitative structure-property relationships(QSPR) method in Cerius2 program package,and the correlative coefficient were 0.951,0.992 and 0.923,respectively.The average errors between the estimated and experimental values were 1.92,0.93 and 5.10 percent,respectively.The detonation velocities calculated by QSPR and Kamlet method were compared,and it was obvious that the veracity of the former is higher than that of the latter.Furthermore,the factors which mainly affect the density,detonation velocity and impact sensitivity and which increase the density,detonation velocity,but decrease the impact sensitivity of aromatic nitro-compounds were discovered." @default.
- W2389716565 created "2016-06-24" @default.
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- W2389716565 date "2008-01-01" @default.
- W2389716565 modified "2023-09-23" @default.
- W2389716565 title "Investigation of Density,Detonation Velocity and Impact Sensitivity of Aromatic Nitro-compounds by Quantum Chemistry and QSPR Method" @default.
- W2389716565 hasPublicationYear "2008" @default.
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