Abstract: 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 H 2O and to form any stable complexes at room temperature
