Characterizing Transient Species after Photodissociation of Ironpentacarbonyl in Solution

Following the ultra-fast dynamics in the photodissociation of ironpentacarbonyl [1], the system can through interactions in solution open channels to new intermediatary species as shown in ongoing and previous spectroscopic studies [2]. Through ab initio molecular dynamics simulations [3], we are investigating the solvation of the iron tetracarbonyl species in different spin states, which shows a distinct difference in how ethanol interacts with the iron center, yield a strong Fe-O bond in the singlet state. Also the energetics of different configurations in the singlet state is discussed. The inter-system crossing leading to decay of the triplet species is discussed. Also, the link to experimental validation of the theoretical models are discussed.