The nature and absolute hydration free energy of the solvated electron in water

Article Abstract:

A series of electronic structure calculation were performed to determine possible stable structures for the hydrated electron and to determine its absolute hydration free energy, delta G (sub hyd) (super 296) (e (super minus)). The calculated results indicate that both the thermal motion and bulk solvent effects can qualitatively change the relative thermodynamic stability of different possible structures of the hydrated electron, and that the most stable structure in solution is not necessarily the most stable structure in the gas phase.

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Chromogenic and neurotoxic effects of an aliphatic gamma-diketone: computational insights into the molecular structures and mechanism

Article Abstract:

First-principles electronic structure calculations have been performed to predict chromogenic properties of various candidate structures, including pyrrole monomers and dimers and their derivatives, of the chromophores formed from the reactions of 2,5-hexanedione (2,5-HD), a prototype of neurotoxic aliphatic gamma-diketones, with NH3, amino acids, and proteins.

Molecular structure, Neurotoxic agents, Chemical reactions, Chromogenic compounds

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Prediction of the formation and stabilities of energetic salts and ionic liquids based on ab initio electronic structure calculations

Article Abstract:

An approach is described to predict the thermodynamics for forming a variety of salts, intrinsically nonvolatile and thermally stable under normal conditions, and ionic liquids from typical starting materials. Electronic structure calculations were performed using the Gaussian03(sub 21) suite of program.

Chemical properties, Atomic properties, Methyl groups, Methyl compounds

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