Abstract
AbstractTwo fully optimized geometries of 3‐nitro‐1,2,4‐triazol‐5‐one (NTO)–NH3 complexes have been obtained with the 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–NH3 complexes is −37.58 kJ/mol. Electrons in complex systems transfer from NH3 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 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 two NTO–NH3 complexes can be produced spontaneously from NTO and NH3 at normal temperature. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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