The solvation structure of CO2 in dichloromethane – A comparative correlated, semi-empirical and classical MD simulation study

In this work the structural and dynamical properties of CO2 in dichloromethane were studied via classical QMCF MD simulations employing a variety increasingly complex computational methods, namely correlated resolution-of-identity second-order Møller-Plesset perturbation theory (RI MP2), density functional (DFT) using B3LYP with without dispersion correction, semi-empirical self consistent density-functional tight-binding (SCC DFTB) as well second-generation geometries, vibrational frequencies, non-covalent interaction extended (GFN2-xTB) approach. All levels yield similar description spherically-shaped first solvation layer found range 6.4 to 6.9 Å. The data obtained RI B3LYP-D3 are good agreement high level MP2 reference, whereas SCC DFTB/3ob GFN2-xTB methods displayed minor deficiencies halogen-based interactions. Despite observed differences both frequencies solute shell mean ligand residence times show values, pointing towards rapid exchange reactions ligands bulk. addition several potential models for system have been assessed adjusted MM parameters providing comparable much more expensive quantum chemical provided.