کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7806601 | 1501645 | 2018 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Cocrystal structure, thermal behavior, and DFT calculations between FOX-7 and 1,10-Phenanthroline
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Cocrystal of FOX-7 (1,1-diamino-2,2-dinitroethene) and Phen (1,10-Phenanthroline) has been synthesized and characterized by X-ray crystallography. The single crystal results show that FOX-7 and its cocrystal were crystallized in the monoclinic space groups P21/n and P21/c, respectively. Thermal stability of FOX-7 and FOX-7·Phen were studied by DSC, the first exothermic peak temperatures (TP) of FOX-7 and FOX-7·Phen occurs at 223.2 and 232.7â¯Â°C, respectively; indicating that FOX-7·Phen is more stable than FOX-7. Thermokinetic parameters such as the activation energy Ea and pre-exponential factor A were 321.4â¯kJâ¯molâ1 and 1.166â¯Ãâ¯1033 sâ1, respectively. DFT studies including geometry optimization, HOMO-LUMO analysis, Mulliken charge and UV-visible spectral data were also calculated by DFT-B3LYP/6-31 + G** level.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1173, 5 December 2018, Pages 26-32
Journal: Journal of Molecular Structure - Volume 1173, 5 December 2018, Pages 26-32
نویسندگان
Keyao Li, Xiangwen Ren, Shuqin Fu, Jiaping Zhu,