Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO₂ reduction catalysts

Abstract

To facilitate computational investigation of intermolecular interactions in the solution phase, we report the development of ALMO-EDA(solv), a scheme that allows the application of continuum solvent models within the framework...

The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries

“…The energy decomposition analysis based on absolutely localized molecular orbitals within an implicit solvent model (ALMO-EDA(solv)) 62–64 were performed using Q-Chem 5.2.0, 65 B3LYP-D3(BJ)/6-311+g(d,p) 48–50 level of theory, and an implicit solvent model IEF-PCM(UFF, ε = 19.0). 53,54 …”

“…The energy decomposition analysis based on absolutely localized molecular orbitals within an implicit solvent model (ALMO-EDA(solv)) [62][63][64] were performed using Q-Chem 5.2.0, 65 B3LYP-D3(BJ)/6-311+g(d,p) [48][49][50] level of theory, and an implicit solvent model IEF-PCM(UFF,ε=19.0). 53,54 The ALMO-EDA(solv) method partitions the total binding energy (EB) of two clusters into contributions from permanent electrostatics (ELEC), Pauli repulsion (PAULI), dispersion (DISP), polarization (POL), and charge transfer (CT):…”

Simple acyclic molecules containing a single charge-assisted O–H group can recognize anions in acetonitrile : water mixtures

“…27,55 Indeed, the association constant between 1 + and Clin 9:1 CD3CN:D2O (65 M -1 ) is within one order of magnitude of those reported for a di-cationic bis-imidazolium macrocycle 4 2+ (structure provided in Figure 6, Ka 163 M -1 ), 56 tetra-cationic tetraimidazolium macrocycles 57 and tetra-imidazolium catenanes (binding constants and structures for these compounds are provided in Figure S69). 56 To investigate the effects of the various contributions to guest binding, we used Energy Decomposition Analysis based on Absolutely Localised Molecular Orbitals within a continuum solvent model [ALMO-EDA(solv)], 58 to tease apart the respective contributions to binding energies. It should be noted that these calculations isolate the contributions to the solution phase electronic energy and do not consider entropy, which would be expected to have a relatively consistent contribution as the same anion and solvent are being compared in all cases.…”

Simple Acyclic Molecules Containing a Single Charge-Assisted O–H Group Can Recognize Anions in Acetonitrile:water Mixtures

“…27,55 Indeed, the association constant between 1 + and Clin 9:1 CD3CN:D2O (65 M -1 ) is within one order of magnitude of those reported for a di-cationic bis-imidazolium macrocycle 4 2+ (structure provided in Figure 6, Ka 163 M -1 ), 56 tetra-cationic tetraimidazolium macrocycles 57 and tetra-imidazolium catenanes (binding constants and structures for these compounds are provided in Figure S69). 56 To investigate the effects of the various contributions to guest binding, we used Energy Decomposition Analysis based on Absolutely Localised Molecular Orbitals within a continuum solvent model [ALMO-EDA(solv)], 58 to tease apart the respective contributions to binding energies. It should be noted that these calculations isolate the contributions to the solution phase electronic energy and do not consider entropy, which would be expected to have a relatively consistent contribution as the same anion and solvent are being compared in all cases.…”