https://doi.org/10.1007/s100510051095
Spin density distribution of the conduction electrons in diperylene hexafluorophosphate analysed by high-resolution NMR
Physikalisches Institut, Universität Karlsruhe (TH), 76128 Karlsruhe, Germany
Received:
29
June
1999
Revised:
4
November
1999
Published online: 15 May 2000
High-resolution 13C nuclear magnetic resonance with 1H cross polarization and 1H decoupling under magic angle spinning is measured for the quasi-one dimensional organic conductor diperylene hexafluorophosphate (including tetrahydrofurane solvent molecules) at temperatures between 160 K and 270 K. Ab initio molecular orbital calculations are used for chemical shift analysis and for assignment of Knight shifted lines and individual carbon positions. The coexistence of neutral perylene molecules and perylene radicals in the same radical cation salt is revealed. From Knight and chemical shifts we were able to distinguish two inequivalent perylene radicals within the conducting stack. The spin density distribution of the molecular electronic wave function is determined quantitatively for these radicals.
PACS: 76.60.Cq – Chemical and Knight shifts / 71.20.-b – Electron density of states and band structure of crystalline solids
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000
