Structure and spectral properties of [Fe(dipy)3](TCNQ)4·{(H3C)2CO} anion-radical salt

New TCNQ salt [Fe(dipy)3](TCNQ)4·{(H3C)2CO} containing solvent molecules in the crystal structure was synthesized and characterized. The crystal structure can be described as formed from alternating [Fe(dipy)3]2+ cations and acetone molecules and two types of stacks of (TCNQ)2− dimers that are parallel one to another. Analysis of the vibrational IR absorption and Raman scattering spectra shows that the optical conductivity spectrum is highly anisotropic. It is characteristic for the salt under investigation that the bands attributed to [Fe(dipy)3]2+ cations are relatively strong. This effect is particularly distinct in the Raman scattering spectra.

► Crystal structure of [Fe(dipy)3](TCNQ)4·{(H3C)2CO} anion-radical salt. ► IR and Raman spectra of [Fe(dipy)3](TCNQ)4·{(H3C)2CO} anion-radical salt. ► DFT calculations of the dipyridine derived cation.