بررسی محاسباتی انتقال پروتون درون‌مولکولی ترکیب
 3- نیترو- 1،2،4- تری آزول (NTO)

Sovizi, Mohammad Reza; Yoosefian, Mehdi

Volume 13, Issue 2 (9-2018) مواد پرانرژی 2018, 13(2): 125-133 | Back to browse issues page

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Sovizi M R, Yoosefian M. بررسی محاسباتی انتقال پروتون درون‌مولکولی ترکیب 3- نیترو- 1،2،4- تری آزول (NTO). مواد پرانرژی 2018; 13 (2) :125-133
URL: http://isaem.ir/article-1-1175-en.html

بررسی محاسباتی انتقال پروتون درون‌مولکولی ترکیب 3- نیترو- 1،2،4- تری آزول (NTO)

Mohammad Reza Sovizi ^*

, Mehdi Yoosefian

, mrsovizi@mut.ac.ir

Abstract: (2993 Views)

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.

Keywords: 3-Nitro-1, 2, 4-triazole (NTO), Catalyst, Sensitivity, Proton Transfer (PT), Quantum computation.

Full-Text [PDF 2282 kb] (413 Downloads)

Type of Study: Research | Subject: پدیده های ترمودينامیک
Published: 2019/09/1