Insights into the influence of ethylene group orientation on the iron(III) spin state in the spin crossover complex [Fe-III(Sal(2)-trien)](+)

The DFT calculations of the spin crossover complex [Fe-III(Sal(2)-trien)](+) (1) with the following classification of conformers of 1 were performed. The study shows that rearrangements of ethylene group orientation in a coordinated ligand lead to the stabilization of the high-spin or low-spin iron(III) state.