کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1405249 | 1501712 | 2016 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Synthesis, characterization and DFT studies of diethyl 4-hydroxy-6-nitro-4H-chromene-2,3-dicarboxylate
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In the present study, diethyl 4-hydroxy-6-nitro-4H-chromene-2,3-dicarboxylate (DHNC) was synthesized and characterized using FT-IR, 1H and 13CNMR spectroscopy, mass spectrometry and UV-Vis (200-700Â nm, in DMSO) spectrum. The structure of the title molecule was optimized at the B3LYP and PBE1PBE levels of theory using 6-311++G(d,p) basis set. The fundamental vibrational modes and chemical shifts of 1H and 13C of the present molecule were calculated using the B3LYP/6-311++G(d,p) and PBE1PBE/6-311++G(d,p) methods. UV-Vis spectrum of the title molecule was also calculated in DMSO and gas phase. The high stability and charge delocalization of DHNC arising from intramolecular hyperconjugative interaction confirmed with the NBO analysis at two DFT methods. Theoretical studies of the molecular orbitals such as HOMO-LUMO energy gap, mapped molecular electrostatic potential (MEP) surfaces and the Mulliken and NBO charges were also performed with the same levels of theory. In this work, the computed results and experimental observations support well each other.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1105, 5 February 2016, Pages 118-127
Journal: Journal of Molecular Structure - Volume 1105, 5 February 2016, Pages 118-127
نویسندگان
Leila Dinparast, Hassan Valizadeh, Esmail Vessally, Mir Babak Bahadori,