کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1408890 1501700 2016 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Synthesis, crystal structures and spectral characterization of imidazo[1,2-a]pyrimidin-2-yl-acetic acid and related analog with imidazo[2,1-b]thiazole ring
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Synthesis, crystal structures and spectral characterization of imidazo[1,2-a]pyrimidin-2-yl-acetic acid and related analog with imidazo[2,1-b]thiazole ring
چکیده انگلیسی


• Acetate appended imidazo[1,2-a]pyrimidine and imidazo[2,1-b]thiazole.
• Structures of both compounds determined by single crystal X-ray diffraction.
• Hirshfeld surface analysis used for description of intermolecular interactions.
• IR and Raman spectra interpreted based on deuteration effects and DFT calculations.
• 1H NMR experiments in solution confirm conclusions drawn from vibrational analysis.

Imidazo[1,2-a]pyrimidin-2-yl-acetic acid (HIPM-2-ac) and its analog with imidazo[2,1-b]thiazole ring (HITZ-6-ac) were synthesized and structurally characterized by single-crystal X-ray diffraction corroborated with calculations of Hirshfeld surfaces, which provided detailed insight into intermolecular interactions constituting both crystals.The IR and Raman spectra of HIPM-2-ac and HITZ-6-ac were recorded and interpreted in details with the aid of Density Functional Theory (DFT) calculations and Potential Energy Distribution (PED) analysis of computed normal vibrations. Special attention was paid on hydroxyl and methylene groups involved in hydrogen bonds, which vibrations were monitored by H/D substitution. Recrystallization of parent compounds from deuterium oxide (D2O) solutions resulted in deuteration of their carboxylic OH groups and almost complete deuteration of HIPM-2-ac methylene group. The latter phenomenon is clearly reflected in the vibrational spectra and confirmed by 1H NMR experiments in solution.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1117, 5 August 2016, Pages 153–163
نویسندگان
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