DFT Calculations as a Tool to Analyse Quadrupole Splittings of Spin Crossover Fe(II) complexes

TL;DR

This paper demonstrates the use of density functional theory to calculate quadrupole splittings in iron(II) spin crossover complexes, showing reasonable agreement with experimental data and highlighting the importance of spin-orbit coupling in specific cases.

Contribution

It introduces a computational approach using DFT to analyze quadrupole splittings in spin crossover complexes, emphasizing the role of spin-orbit coupling.

Findings

DFT calculations align well with experimental quadrupole splittings

Spin-orbit coupling is crucial for explaining small quadrupole splittings

Method provides insights into electronic structure of Fe(II) complexes

Abstract

Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reasonable agreement. In one case spin-orbit coupling is necessary to explain the very small quadrupole splitting value of 0.77 mm/s at 293 K for a high-spin isomer.