Computer-Assisted Evaluation and Design of Phase Transfer Catalysts for Trinitroazetidine and Trinitrotoluene Syntheses
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
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This project focuses upon specific problems that exist in the synthetic procedures for two key energetic compounds, trinitroazetidine TNAZ and trinitrotoluene TNT. In preparing TNAZ, a low-yield is obtained in one of the steps, in which NO2- displaces -OSO2CH3 on the azetidine ring. In synthesizing TNT, the elimination of undesired isomers creates environmental hazards. As an initial step in investigating the possibility that zeolite catalysts might help to circumvent these problems, we have carried out ab initio computations of the electrostatic potentials on the surfaces of zeolite fragments of variable compositions, having as many as 600 electrons. We have also analyzed in detail the surface potentials of toluene and the three isomeric nitrotoluenes, computing not only the electrostatic potential itself but also its average deviation and its total variance.
- Inorganic Chemistry
- Organic Chemistry
- Physical Chemistry
- Ammunition and Explosives