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. 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- in monoclinic P2 / c space group with a = 6.219 (1), b = 13.103 (2), c = 13.059 (2) ?,? = 97.567 (2) °, Z = 2, final R = 0.0525 and wR = 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 eV, while that for the corresponding hexafluorophosphate salt is much smaller at 2.46 eV, which are in agreement with their UV- Vis absorptions.