Structure and spin of the low- and high-spin states of Fe(phen) studied by x-ray scattering and emission spectroscopy.

The structure and spin of photoexcited Fe(phen) in water are examined by x-ray scattering and x-ray emission spectroscopy with 100 ps time resolution. Excitation of the low-spin (LS) ground state (GS) to the charge transfer state MLCT leads to the formation of a high-spin (HS) state that returns to the GS in 725 ps. Density functional theory (DFT) predicts a Fe-N bond elongation in HS by 0.