Abstract

Many chemical reactions occur in solution. However, in computational modeling, the condensed phase is often described only approximately, e.g. by implicit solvation models. However, the explicit interaction of the reactant with the environment of the condensed phase can affect its structure and reactivity. The assessable conformations in the explicit solvent may differ from those in the gas phase, and solute-solvent interactions often modulate activity. To develop more realistic chemical models, such effects must be incorporated. Of particular interest are transition metal complexes, whose chemical properties can be fine-tuned by adjusting the ligand sphere, and which can therefore be used as efficient catalysts for C-C or C-X bond formation.

I will present our recent efforts to generate conformers of transition metal-containing compounds in solution [1] and talk about our progress in incorporating explicit solute-solvent interactions into a quantum chemical microsolvation model.[2,3]

1. Radu A. Talmazan and Maren Podewitz, “PyConSolv A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent”, J. Chem. Inf. Model., (2023), 5400–5407.
2. Miguel Steiner, Tanja Holzknecht, Michael Schauperl, Maren Podewitz, “Quantum Chemical Microsolvation by Automated Solvent Placement”, Molecules, 26 (2021), 1793.
3. Lukas Magenheim, Radu A. Talmazan, Maren Podewitz, “Quantum Chemical Microsolvation in Arbitrary Solvents” manuscript in preparation, (2023)