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.
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.
基金
supported by the National Natural Science Foundation of China(No.21501097)
the Natural Science Foundation of Jiangsu Province(No.BK20150890)
the Natural Science Foundation of the Jiangsu Higher Education Institutions of China(No.15KJB150021)
the Startup Foundation for Introducing Talent of NUIST
