Central European Journal of Energetic Materials Volume 10, Number 2, 2013

Intermolecular Interactions between TNAZ and H2O:
a DFT Study 

and Mohammad Hossein KESHAVARZ 

Chemistry Department, Payame Noor University, 19395-4697 Tehran, I. R. Iran Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr, P.O. Box 83145/115, I. R. Iran 

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 H2O and to form any stable complexes at room temperature. 

Keywords: 1,3,3-trinitroazetidine (TNAZ)/H2O complex, intermolecular interaction, DFT, natural bond orbital, thermodynamic properties

Institute of Industrial Organic Chemistry

Warsaw, Poland