DENSITY FUNCTIONAL THEORY STUDY OF THE INTERACTION BETWEEN 3-NITRO-1,2,4-TRIAZOLE-5-ONE AND WATER

Abstract

Three fully optimized geometries of 3-nitro-1,2,4-triazol-5-one (NTO)-H2O complexes have been obtained with density function theory (DFT) method at the B3LYP/6-311++G** level. The intermolecular interaction energy is calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction of the NTO–H2O complexes is -30.14 KJ/mol. Electrons in complex systems transfer from H2O to NTO . The strong hydrogen bonds contribute to the interaction energies dominantly. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomer to complexes with the temperature ranging from 200 K to 800 K have been obtained using the statistical thermodynamic method. It is found that three NTO –water complexes can be produced spontaneously from NTO and H2O at lower temperature.