کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1411212 1501851 2010 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Synthesis, spectroscopic, molecular and computational structure characterizations of (E)-2-ethoxy-6-[(phenylimino)methyl]phenol
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Synthesis, spectroscopic, molecular and computational structure characterizations of (E)-2-ethoxy-6-[(phenylimino)methyl]phenol
چکیده انگلیسی

The structure of (E)-2-ethoxy-6-[(phenylimino)methyl]phenol was characterized by X-ray diffraction, IR and electronic spectroscopy. The title compound prefers enol form in solid state as to X-ray and IR results. UV–Vis spectra of the title compound were recorded in various solvents. The results show that the molecule exists only enol form even in solvent media. Electronic structure and spectroscopic properties of title compound were investigated from calculative point of view. DFT/B3LYP optimization was performed based on X-ray Geometry applying 6–311G(d,p) basis set. TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phase to calculate excitation energies of enol and keto tautomers. Vibrational frequency analysis was performed at the optimized geometry with the same level of theory.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 963, Issues 2–3, 29 January 2010, Pages 211–218
نویسندگان
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