DFT Calculations as a Tool to Analyse Quadrupole Splittings of Spin Crossover 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.

References in corpus (2)

• Density Functional Theory Calculations for Spin Crossover Complexes
• Substituent Effects on the Spin-Transition Temperature in Complexes with Tris(pyrazolyl) Ligands