Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO <sub>2</sub> reduction catalysts
Yuezhi Mao, Matthias Loipersberger, Kareesa J. Kron, Jeffrey S. Derrick, Christopher J. Chang, Shaama Mallikarjun Sharada, Martin Head‐Gordon
Abstract
-terphenyl by electron-withdrawing groups considerably strengthens the binding in the product state while moderately weakens that in the reactant state, which are both dominated by the substituent tuning of the electrostatics component. These applications illustrate that this new extension of ALMO-EDA provides a valuable means to unravel the nature of intermolecular interactions and quantify their impacts on chemical reactivity in solution.
Topics & Concepts
SolvationImplicit solvationIntermolecular forceDecompositionAtomic orbitalSolventComputational chemistryChemistryMolecular dynamicsQuantum chemistryGas phaseSolvent effectsSolvent modelsInteraction energyScheme (mathematics)CatalysisMoleculeQuantum mechanicsPhysical chemistryPhysicsMathematicsReaction mechanismOrganic chemistryMathematical analysisElectronAdvanced Chemical Physics StudiesCO2 Reduction Techniques and CatalystsPhotochemistry and Electron Transfer Studies