Structure and reactivity of TNT and related species: application of spectroscopic approaches and quantum-chemical approximations toward understanding transformation mechanisms.

@article{Qasim2009StructureAR,
  title={Structure and reactivity of TNT and related species: application of spectroscopic approaches and quantum-chemical approximations toward understanding transformation mechanisms.},
  author={Mohammad Qasim and Leonid Gorb and D. Brandon Magers and Patricia Honea and Jerzy Leszczynski and Brett M Moore and Lyssa Taylor and Matthew J. Middleton},
  journal={Journal of hazardous materials},
  year={2009},
  volume={167 1-3},
  pages={
          154-63
        }
}
This paper presents our latest findings regarding the structure and reactivity of the nitroaromatics, TNT and selected derivatives, within their environmental context. We also demonstrate the useful and proactive role of combined computational chemistry and spectroscopy tools in studying competing transformation mechanisms, particularly those with toxic potential. TNT and selected derivatives were reacted via alkaline hydrolysis as well as via free radical initiators through monochromatic… CONTINUE READING

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