Modelling Solution Chemistry скачать в хорошем качестве

Modelling Solution Chemistry

Lennard-Jones Centre discussion group seminar by Prof. Maren Podewitz from TU Wien. 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. The talk describes recent efforts to generate conformers of transition metal-containing compounds in solution and progress in incorporating explicit solute-solvent interactions into a quantum chemical microsolvation model. Read more: J. Chem. Inf. Model. 63, 5400 (2023): https://pubs.acs.org/doi/10.1021/acs.... Molecules 26, 1793 (2021): https://www.mdpi.com/1420-3049/26/6/1793 The seminar was held on 6th November 2023. 🖥️ Check out our websites: https://linktr.ee/cumaterials