Density functional theory calculations and vibrational spectroscopy on iron spin-crossover compounds

Iron complexes with a suitable ligand field undergo spin-crossover (SCO), which can be induced reversibly by temperature, pressure or even light. Therefore, these compounds are highly interesting candidates for optical information storage, for display devices and pressure sensors. The SCO phenomenon can be conveniently studied by spectroscopic techniques like Raman and infrared spectroscopy as well as nuclear inelastic scattering, a technique which makes use of the Mössbauer effect. This review covers new developments which have evolved during the last years like, e.g. picosecond infrared spectroscopy and thin film studies but also gives an overview on new techniques for the theoretical calculation of spin transition phenomena and vibrational spectroscopic data of SCO complexes.