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

TL;DR

This paper reviews recent advances in the study of iron spin-crossover compounds, focusing on density functional theory calculations and vibrational spectroscopy techniques used to understand their reversible spin transitions for potential technological applications.

Contribution

It provides an overview of new experimental and theoretical methods developed in recent years for analyzing spin-crossover phenomena in iron complexes.

Findings

Advances in spectroscopic techniques like picosecond infrared spectroscopy.

Development of theoretical calculations for spin transition phenomena.

Insights into vibrational spectroscopic data of SCO complexes.

Abstract

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 M\"ossbauer 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 overviewon newtechniques for the theoretical calculation of spin transition phenomena and vibrational spectroscopic data of SCO complexes.