Crystal Structure and Theoretical Energy Gap of 2-(2-((4-(Pyridin-2-yl) pyrimidin-2-yl) disulfanyl) pyrimidin-4-yl)pyridinium Hexafluorophosphate

摘要

The crystal structure of 2-(2-((4-(pyridin-2-yl)pyrimidin-2-yl)disulfanyl)pyrimidin-4-yl)pyridinium hexafluorophosphate was obtained by X-ray single-crystal diffraction. This molecule crystallizes in monoclinic P2/c space group with a=6.219(1), b=13.103(2), c=13.059(2) ?, β=97.567(2)°, Z=2, the final R=0.0525 and w R=0.1434. The title compound was prepared successfully from 1,2-bis(4-(pyridin-3-yl)pyrimidin-2-yl)disulfane(BPPD). TD-DFT computational studies on energy gaps and UV-Vis spectra of BPPD and the title compound have been carried out for comparisons. The resultant HOMO-LUMO gap of the BPPD compound is 4.45 e V, while that for the corresponding hexafluorophosphate salt is much smaller at 2.46 e V, which are in agreement with their UV-Vis absorptions.