کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5160211 | 1501672 | 2017 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Preparation, crystal structure, thermal behaviors and DFT studies of 4,4â²,5,5â²-tetraacetamine-3,3â²-bi(1,2,4-triazole)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Preparation, crystal structure, thermal behaviors and DFT studies of 4,4â²,5,5â²-tetraacetamine-3,3â²-bi(1,2,4-triazole) Preparation, crystal structure, thermal behaviors and DFT studies of 4,4â²,5,5â²-tetraacetamine-3,3â²-bi(1,2,4-triazole)](/preview/png/5160211.png)
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1145, 5 October 2017, Pages 285-291
Journal: Journal of Molecular Structure - Volume 1145, 5 October 2017, Pages 285-291
نویسندگان
Jiaping Zhu, Keyao Li, Chunyuan Zhang, Junfeng Wang, Shaojun Chen,