Polarization and charge-transfer effects in aqueous solution via ab inito QM/MM simulations

Article Abstract:

A combined ab initio quantum mechanical and molecular mechanical (QM/MM) simulations with the block-localized wave function energy decomposition (BLW-ED) was conducted, to study the solvation of acetate and methylammonium ions in aqueous solution. Calculations revealed that the electronic polarization effects between solute and solvent contributes to the many-body effect while charge-transfer energy only makes a fraction of the total solute-solvent interactions.

Aqueous solution reactions, Atomic properties

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Molecular simulations of outersphere reorganization energies in polar and quarupolar solvents. The case of intramolecular electron and hole transfer

Article Abstract:

Outersphere reorganization energies (lamda) for intramolecular electron and hole transfer are analyzed in anion- and cation-radical forms of complex organic substrates in polar and quadrupolar solvents. The molecular dynamics (MD) approach has given nonzero lamda values for charge-transfer reaction in supercritical C[O.sub.2], which provides a uniform treatment of nonequilibrium solvation phenomena in both quadrupolar and polar solvents.

Electric properties, Molecular dynamics, Chemical bonds, Structure

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Electron photodetachment from iodide in ionic liquids through charge-transfer-to-solvent band excitation

Article Abstract:

The solvation of iodide and electrons in an ionic liquid (N,N,N-trimethyl-n-propylammonium bis(trifluoromethanesulfonyl)imide; TMPA-TFSI) was determined. Results indicated that the interaction between a TMPA cation and iodide was stronger as compared to those electrons that were weakly solvated in TMPA-TFSI and it is proposed that the electrons in TMPA-TFSI move easily before solvation.

Ionic solutions, Iodides

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