Charge-sensitive vibrational modes in the (EDT-TTF-OX)_2AsF_6 chiral molecular conductors

Infrared and Raman spectra of the three chiral molecular conductors (EDT-TTF-OX)_2AsF_6, comprising two salts based on enantiopure EDT-TTF-OX donor molecules and one based on their racemic mixture, have been measured as a function of temperature. In the frequency range of the C=C stretching vibrations of EDT-TTF-OX, charge-sensitive modes are identified based on theoretical calculations for neutral and oxidized EDT-TTF-OX using density functional theory (DFT) methods. The positions of the C=C stretching modes in both Raman and infrared spectra of the (EDT-TTF-OX)_2AsF_6 materials are analyzed assuming linear relationship between the frequency and charge on the molecule. The charge density on the EDT-TTF-OX donor molecule is estimated to be +0.5 in all the investigated materials and does not change with temperature. Therefore it is suggested, that M-I transition observed in (EDT-TTF-X)_2AsF_6 chiral molecular conductors at low temperature is not related to the charge ordering mechanism.
Comment: 9 pages, 6 figures, uses cej.cls, conference contribution to be submitted to Central European Journal of Physics, conference info: WOREN'2013, Workshop on Organic Electronics and Nanophotonics, February 17-21, 2013, Z\lockie, Poland