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Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(II)–polypyridyl complexes

C. Sousa, M. Llunell, A. Domingo, C. de Graaf.
Phys. Chem. Chem. Phys., 20 (2018) 2351.

Second-order spin-orbit coupling and structural distorsions activate the 3MLCT-5T2 deactivation in Fe(II)-polypyridyl complexes.

The importance of geometrical distortions and second-order spin-orbit coupling on the intersystem crossing rate constants in the light-induced spin crossover process of the [Fe(bpy)3]2+ complex has been shown. Results prove that a direct channel for the deactivation from the 3MLCT state to the final 5T2 state, without intermediate triplet states, is possible when structural disorder is accounted for.