Abstract
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.
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