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Crystal structure, conformation and vibrational characteristics of diethyl 4,4′-disulfanediylbis(6-methyl-2-phenylpyrimidine-5-carboxylate) : a new pharmaceutical cure
Autorzy
Rok wydania
2019
Czasopismo
Numer woluminu
12
Strony
881-896
DOI
10.1016/j.arabjc.2016.03.004
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Streszczenie
The crystal and molecular structures of diethyl 4,4′-disulfanediylbis(6-methyl-2-phenylpyrimidine-5-carboxylate) have been determined by X-ray diffraction and quantum chemical DFT analysis. The title compound crystallizes in orthorhombic Pbca (D2h15) space group, with one molecule in the asymmetric unit. The molecular structure of the studied compound has been determined using the DFT B3LYP/6-311G(2d,2p) approach and compared to that derived from X-ray studies. The IR and Raman spectra have been measured and their wavenumbers have been compared to those calculated for the optimized geometry of the studied compound. The characteristic vibrations of the 4,4′-dithiobispyrimidine N2C4SSC4N2 skeleton have been identified and on this basis the correlation between the disulfide bridge conformation and vibrational data have been discussed.
Słowa kluczowe
Disulfide bond, 6-Methyl-2-phenylpyrimidine derivatives, IR and Raman spectroscopy, X-ray diffraction, Synthesis, Quantum chemical calculation
Licencja otwartego dostępu
Licencja ta zezwala na rozpowszechnianie, przedstawianie i wykonywanie utworu jedynie w celach niekomercyjnych oraz pod warunkiem zachowania go w oryginalnej postaci (nie tworzenia utworów zależnych). Jest to najbardziej restrykcyjna z licencji.
Pełny tekst licencji: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Adres publiczny
http://dx.doi.org/10.1016/j.arabjc.2016.03.004
Strona internetowa wydawcy
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