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