One-dimensional antiferromagnetic behavior of a chiral molecular crystal, α′-(S,S-DMBEDT-TTF)2PF6

The synthesis, crystal and electronic structures, resistivity, magnetic susceptibility, and dielectric constant of the novel chiral crystal, α′-(S,S-DMBEDT-TTF)2PF6 [DMBEDT-TTF = dimethylbis(ethylenedithio)tetrathiafulvalene] are presented. The α′-type donor arrangement affords the one-dimensional antiferromagnetic behavior with J = −40 K. The calculated band structure indicates the pseudo-one-dimensional interaction in the molecular side-by-side direction along the b-axis. The frequency-dependent dielectric constant suggests the charge disproportionation above 100 K. The non-centrosymmetric space group due to the composed chiral molecules affords the possibility of piezoelectricity.