Computational Investigation of Inter-Molecular Proton Transfer of 3-Nitro-1,2,4-Triazole (NTO)

The effect of the presence of compounds such as H2O, NH3, UDMH and NH2-NH2 has been reported on the inter-molecular proton transfer of 3-Nitro-1,2,4-triazole (NTO) using quantum computing. Gaussian 09 program package has been used to calculate geometry optimization and all reactions with 6-311++G(d,p) basis set. In these studies, the substances mentioned in the molecular reactions act as a catalyst. The results have shown that in NTO an intramolecular proton transfer occurs in the presence of the above catalysts, and the NTO keton form down to its enol state. According to the calculations, in the absence of the above materials and in environmental conditions, the amount of energy needed for this conversion is approximately 205.65 kJ / mol. This amount of energy indicates the sustainability of the primary material. Using quantum mechanical calculations, the amount of activation energy required to the inter-molecular transfer of proton into the presence of water, ammonia, hydrazine, and asymmetric dimethylhydrazine compounds was calculated 70.44, 56.64, 64.56, and 57.02 kJ/mole respectively.