Spin and charge distribution in hexaperylene hexafluorophosphate, (C20H12)6PF6

The 6:1 radical cation salt of perylene (PE) and hexafluorophosphate is an organic semiconductor with one unpaired electron spin per formula unit. The crystal structure consists of three nearly orthogonal (PE) dimers, which are grouped around the PF6− anion. Anisotropy and temperature dependence of the g tensor and linewidth of the electron spin resonance (ESR) at 9.5 GHz were studied, in order to determine the origin of the observed ESR line narrowing and the distribution of the radical spin density over the different PE molecules within the unit cell of (PE)6PF6.