A Composite of NTO and TNAZ-A DFT Treatment-Reference-Cited by-同舟云学术

A Composite of NTO and TNAZ-A DFT Treatment

Published:2021-01-10 Issue: Volume: Page:261-274
ISSN:2581-9003
Container-title:Earthline Journal of Chemical Sciences
language:en
Short-container-title:EJCS

Author:

Türker Lemi

Abstract

NTO and TNAZ are two important explosive materials. In the present study, 1:1 molar composite of them are investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Certain quantum chemical, physicochemical and spectral properties of the composite have been harvested and compared with the respective values of its components. The formation of composite is exothermic and favorable. The components in the composite undergo certain type of interaction to affect properties of each other.

Publisher

Earthline Publishers

Reference43 articles.

1. O. Yuxiang, C. Boren, L. Jiarong, D. Shuan, L. Jianjuan and J. Huiping, Synthesis of nitro derivatives of triazoles, Heterocycles 38 (1994), 1651-1664. https://doi.org/10.3987/REV-93-SR21

2. E.F. Rothgery, D.E. Audette, R.C. Wedlich and D.A. Csejka, The study of the thermal decomposition of 3-nitro-1,2,4-triazol-5-one (NTO) by DSC, TGA-MS, and accelerating rate calorimetry (ARC), Thermochim. Acta 185(2) (1991), 235-243. https://doi.org/10.1016/0040-6031(91)80045-K

3. B.C. Beard and J. Sharma, Early decomposition chemistry of NTO (3-nitro-1,2,4-triazol- 5-one), J. Energ. Mater. 11(4-5) (1993), 325-343. https://doi.org/10.1080/07370659308019715

4. Y. Xie, R. Hu, X. Wang, X. Fu and C. Zhunhua, Thermal behavior of 3-nitro-1,2,4-triazol-5-one and its salts, Thermochim. Acta 189 (1991), 283-296. https://doi.org/10.1016/0040-6031(91)87126-H

5. V.W. Manchot and R. Noll, Triazole derivatives, Justus Liebigs Ann. Chem. 343 (1905), 1-27. https://doi.org/10.1002/jlac.19053430102

Cited by 8 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Mechanical Properties and Temperature and Pressure Effects on the Crystal Structure of (2S,3S,4R)-2,3,4-(Trinitratomethyl)-1-nitroazetidine (TMNA) by Single-Crystal X-ray Diffractometry and Density Functional Theory;The Journal of Physical Chemistry C;2024-01-03

2. COMPUTATIONAL AND THEORETICAL EVALUATION OF THE EFFECT OF DIAZ-4 AND DNT ON THE THERMODYNAMIC CHARACTERISTICS OF MODEL COMPOSITIONS FILLED WITH EXPLOSIVES OF REDUCED VULNERABILITY;Южно-Сибирский научный вестник;2023-12-31

3. COMPUTATIONAL AND THEORETICAL ASSESSMENT OF HIGHLY FILLED THROWING COMPOSITIONS BASED ON EXPLOSIVES OF REDUCED VULNERABILITY;Южно-Сибирский научный вестник;2022-12-20

4. Effect of Isotopic Nitrogen Exchange on NTO Molecule-A DFT Approach;Earthline Journal of Chemical Sciences;2022-08-01

5. Some Ions of TNAZ - A DFT Study;Earthline Journal of Chemical Sciences;2021-09-15