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Intermolecular Interactions between TNAZ and H2O: a DFT Study

Oftadeh M., Selahvarzi S., Keshavarz M. H.

Central European Journal of Energetic Materials

2013

Vol. 10, no. 2

289--300

All of the possible TNAZ/H2O complexes (1, 2 and 3), as well as the uncomplexed form, were fully optimized with the density functional method. Complex 3 was the most stable, with the largest corrected intermolecular interaction energy. Charge redistribution mainly occurs on the adjacent N–O...H atoms of the submolecules. Strong hydrogen bonds predominantly contribute to the interaction energies. It is energetically and thermodynamically unfavourable for TNAZ to bind with H2O and to form any stable complexes at room temperature.