کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5160231 1501671 2017 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Preparation, crystal structure, thermal behavior and DFT calculations of two acetyl triazolone derviatives
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Preparation, crystal structure, thermal behavior and DFT calculations of two acetyl triazolone derviatives
چکیده انگلیسی
In the present work, two acetyl triazolone derviatives as N-(1-acetyl-5-oxo-1H-1,2,4-triazol-4(5H)-yl)acetamide (DAcATO) and (E)-4,4'-(diazene-1,2-diyl)bis(1-acetyl-1H-1,2,4-triazol-5(4H)-one) (DAcZTO) have been synthesized and characterized by X-ray diffraction, FT-IR and 1H and 13C NMR spectroscopy. Geometry optimization, HOMO-LUMO energies, Mulliken charges and electrostatic potential (MEP) of title compounds are conducted by density functional theory DFT/B3LYP calculation method with 6-311 + G** basis set. Thermal behaviors of title compounds were also studied by TG-DTA method.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1146, 15 October 2017, Pages 32-38
نویسندگان
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