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Title

Calculation of thermodynamic parameters of 3-Picrylamino-1,2,4-triazole (PATO) with Fullerens: C20, C24, C60 over different temperatures, using density functional theory

Year: 1396
COI: NFSI01_246
Language: EnglishView: 326
نسخه کامل این Paper ارائه نشده است و در دسترس نمی باشد

Authors

Roya Ahmadi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Maryam Godarzi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Majid Monajemi - Science and Research Branch, Islamic Azad University, P.O. Box ۱۴۱۵۵-۷۷۵, Tehran, Iran
Reza Ghiasi - Department of Chemistry, Basic Science Faculty, East Tehran Branch, Qiam Dasht, Islamic Azad University,Tehran, Iran

Abstract:

In this study the explosive substance, 3-Picrylamino-1,2,4-triazole (PATO), was attached to nanostructure of Fullerenes: C20, C24, C60 from its triazole ring. In various temperatures thermodynamic parameters of PATO with (C20, C24, C60) have been calculated using one of the density functional theory methods, Becke, three-parameter, Lee-Yang-Parr (B3LYP). Thus these materials were optimized. Then, the thermodynamic parameters were calculated. Enthalpy values (ΔH), Specific heat capacity (Cv) and Gibbs free energy (ΔG) were computed for these reactions. Important parameters such as the amount of HOMO/LUMO molecular orbital levels, chemical hardness (η), electrophilicity scale (ω), charge transferred (∆Nmax) and chemical potential (μ) were also computed. Finally, the effect of connection location of nano structure fullerene (C20, C24, C60) to PATO on explosion properties and other chemical attributes of PATO were evaluated

Keywords:

Paper COI Code

This Paper COI Code is NFSI01_246. Also You can use the following address to link to this article. This link is permanent and is used as an article registration confirmation in the Civilica reference:

https://civilica.com/doc/672011/

How to Cite to This Paper:

If you want to refer to this Paper in your research work, you can simply use the following phrase in the resources section:
Ahmadi, Roya and Godarzi, Maryam and Monajemi, Majid and Ghiasi, Reza,1396,Calculation of thermodynamic parameters of 3-Picrylamino-1,2,4-triazole (PATO) with Fullerens: C20, C24, C60 over different temperatures, using density functional theory,The First National Conference on Nano From Synthesis To Industry,Tehran,https://civilica.com/doc/672011

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