The reaction intermediates [H2C=Fe-OH2]+ and [HO-Fe-CH3]+ by photodissociation were studied. On the basis of experimental results and calculations performed at the B3LYP and TD3LYP level, excited state vibrational frequencies as well as geometry changes upon photoexcitation in [H2C=Fe-OH2]+ and [HO-Fe-CH3]+ were determined.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry