Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: Structure, dynamics, and redox properties

Article Abstract:

Reduction or oxidation of molecules is an elementary step in many chemical processes and the redox potentials of many compounds are known experimentally and provide a direct measure of the free energy cost of adding or removing electrons from a species and thus of their relative stability. Redox energies are the condensed-phase equivalents of the electron affinities and ionization potentials in the gas phase, with the pressure of the solvent playing a crucial role.

All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Acetonitrile, Observations, Oxidation-reduction reaction, Oxidation-reduction reactions, Structure

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Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: A comparative study of the electronic structure of aqueous Mg and Zn dications

Article Abstract:

The dissociation of water coordinated to a metal ion center [M.sup.2+] = [Mg.sup.2+], [Zn.sup.2+] is studied using density functional theory (DFT) and ab inito molecular dynamics (AIMD) simulations. The results show that the lower [pK.sub.a] of [Zn.sup.2+] coordinated versus [Mg.sup.2+]-coordinated water molecules is largely a manifestation of a specific orbital interaction between a [pi] state of the O[H.sup.-] group and the 4s orbital of the cation.

Water chemistry, Dissociation, Dissociation reactions

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Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexaaquoruthenium(II) in solution

Article Abstract:

The finite temperature t(sub 2g)(super 5)e(sub g)<-t(sub 2g)(super 6) absorption band of the u(super 2+) hexahydrate coordination complex in aqueous solution is simulated using time-dependent density functional theory (TDDFT) and density functional-based molecular dynamics. The room-temperature absorption spectrum of Ru(super 2+) in solution is computed from TDDFT and AIMD at the BLYP level of theory.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Ruthenium, Aqueous solution reactions

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