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

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SOVIZI M.R.; Yoosefian m.

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Paper Information

Journal: JOURNAL OF ENERGETIC MATERIALS Year:2018 | Volume:13 | Issue:2 (38) Page(s): 125-133

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Title

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

Author(s)

SOVIZI M.R. | Yoosefian m. | Issue Writer Certificate

Keywords

3-Nitro-1Q1

2Q1

4-Triazole (NTO)Q2

CatalystQ1

SensitivityQ1

Proton Transfer (PT)Q2

Quantum ComputationQ2

Abstract

The effect of the presence of compounds such as H2O, NH3, UDMH and NH2-NH2 on the inter-molecular proton transfer of 3-Nitro-1, 2, 4-triazole (NTO) has been reported using quantum mechanic calculation. Gaussian 09 program 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 transform 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 in the presence of water, ammonia, hydrazine, and asymmetric dimethylhydrazine compounds was calculated 70. 44, 56. 64, 64. 56, and 57. 02 kJ/mole respectively.

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APA: Copy

SOVIZI, M.R., & Yoosefian, m.. (2018). Computational Investigation of Inter-Molecular Proton Transfer of 3-Nitro-1, 2, 4-Triazole (NTO). JOURNAL OF ENERGETIC MATERIALS, 13(2 (38) ), 125-133. SID. https://sid.ir/paper/390505/en

Vancouver: Copy

SOVIZI M.R., Yoosefian m.. Computational Investigation of Inter-Molecular Proton Transfer of 3-Nitro-1, 2, 4-Triazole (NTO). JOURNAL OF ENERGETIC MATERIALS[Internet]. 2018;13(2 (38) ):125-133. Available from: https://sid.ir/paper/390505/en

IEEE: Copy

M.R. SOVIZI, and m. Yoosefian, “Computational Investigation of Inter-Molecular Proton Transfer of 3-Nitro-1, 2, 4-Triazole (NTO),” JOURNAL OF ENERGETIC MATERIALS, vol. 13, no. 2 (38) , pp. 125–133, 2018, [Online]. Available: https://sid.ir/paper/390505/en

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