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

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