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Inne
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.
Autorzy
Rok wydania
2016
Czasopismo
Journal of Molecular Structure
Numer woluminu
1117
Strony
153-163
DOI
10.1016/j.molstruc.2016.03.055
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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.
Słowa kluczowe
imidazo[1,2-a]pyrimidine, Single-crystal X-ray diffraction, hirshfeld surface analysis, density functional calculations, vibrational spectroscopy
Adres publiczny
http://dx.doi.org/10.1016/j.molstruc.2016.03.055
Strona internetowa wydawcy
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