A theoretical investigation on the structures, densities, detonation properties and pyrolysis mechanism of the nitro derivatives of toluenes.

@article{Wang2010ATI,
  title={A theoretical investigation on the structures, densities, detonation properties and pyrolysis mechanism of the nitro derivatives of toluenes.},
  author={Guixiang Wang and Xuedong Gong and Yan Liu and Hongchen Du and Xiaojuan Xu and Heming Xiao},
  journal={Journal of hazardous materials},
  year={2010},
  volume={177 1-3},
  pages={703-10}
}
The nitro derivatives of toluenes are optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31G* level. Detonation properties are evaluated using the modified Kamlet-Jacobs equations based on the calculated densities and heats of formation. It is found that there are good linear relationships between density, detonation… CONTINUE READING