Author(s)

Min-Hsien Liu^*, Ming-Yung Wu

Department of Chemical and Materials Engineering, Chung Cheng Institute of Technology National Defense University, Taoyuan.

Inert gas-clustered systems (Xn, X = He, Ne, Ar and n = 2 - 20) were established in this study and their stability as a result of interparticulate interaction was examined. Ferric chloride and ferrous oxides were used as catalysts to promote reaction, and 5-nitro-1,2,4-triazol-3-one (NTO) was theoretically synthesized under an inert gas (X₆)-clustered environment in this study. The raw material, urea, initially underwent chlorination using chlorine as the reagent, followed by amination, formylation and nitration. Reaction routes closely related to the experimental processes were successfully constructed, and the corresponding energy barriers were estimated for each elementary reaction. The findings revealed that the average errors in the B3LYP/6-31G(d, p)-calculated geometry and vibrational frequency of NTO in an Ne₆ system relative to the observed values were 0.83% and 1.84%, respectively. The neon gas-clustered system achieved greater stabilization, which results from the difference in self-consistent field energy (ESCF), than the corresponding stabilization acquired in a helium- or argon-based system. Ferric chloride serves as a good catalyst to reduce the energy barrier of the chlorination reaction, and ferrous oxide is suitable for catalyzing the amination, formylation and nitration reactions, although nitric acid is the better agent for nitration. The catalytic Ne₆-clustered reaction system is suggested to be a more feasible pathway for the synthesis of NTO.

NTO; Inert Gas Clustered System; Metal Catalyst; Formylation Reaction

M. Liu and M. Wu, "Theoretically Catalytic Synthesis of 5-Nitro-1,2,4-Triazol-3-One in Inert Gas Clustered System (X₆, X = He, Ne)," Open Journal of Physical Chemistry, Vol. 2 No. 2, 2012, pp. 107-116. doi: 10.4236/ojpc.2012.22015.