Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5160211 | Journal of Molecular Structure | 2017 | 7 Pages |
Abstract
4,4â²,5,5â²-tetraacetamine-3,3â²-bi(1,2,4-triazole) (TAcABTz) has been synthesized and characterized by X-ray diffraction, FT-IR and 1H and 13C NMR spectroscopy. TAcABTz Ethanol crystallizes in the monoclinic space group P21/n, and x-ray result shows that two triazole rings are almost coplanar except the methyl group. Thermal behaviors were also studied under the non-isothermal conditions by TG-DTA method, showing that two sharp exothermic peaks during thermal decomposition, and the kinetic parameters including activation energy (Ea) and pre-exponential factor (A) are 144.3Â kJÂ molâ1 and 3.603Â ÃÂ 1012 sâ1, respectively. In addition, geometry optimization, binding energy and HOMO-LUMO analysis of TAcABTz and TAcABTz Ethanol are conducted by density functional theory DFT/B3LYP calculation method with 6-311Â +Â G** basis set. DFT calculations results show that the conformer A of TAcABTz Ethanol is more stable than conformer B.
Related Topics
Physical Sciences and Engineering
Chemistry
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Authors
Jiaping Zhu, Keyao Li, Chunyuan Zhang, Junfeng Wang, Shaojun Chen,