Speaker
Description
Transition metal carbonyls have played a significant role in the photochemistry of organometallic complexes. The ultraviolet excitation of these complexes often results in the loss of one or more carbonyls[1] that create short-lived reactive intermediates capable of interacting with the available solvent.[2] Vibrational cooling timescales and the complex free energy surface of the electronic ground state dictate the formation of transient species and photoproducts.
In this study, we employ ab initio molecular dynamics (AIMD) simulations of a benchmark system, $^1$Fe(CO)$_5$ solvated in ethanol and the solvated photoproducts $^1$Fe(CO)$_4$ and $^3$Fe(CO)$_4$ to assess the solvation and stability of the reactants and thermally equilibrated photoproducts. We present a characterization of the minima and transition states of the final photoproduct, $^1$Fe(CO)$_4$-ethanol in the singlet state and derive insights into the chemical bonding by deconstructing the molecular orbitals into atomic contributions via a partial density of states (PDOS) analysis.
[1] Turner et. al. Chem. Soc. Rev., 2022, 51, 5300-5329
[2] Banerjee et. al. Nat. Comm., 2022, 13, 1337
