Solvation of coumarin 153 in supercritical fluoroform

Article Abstract:

The solute-solvent interactions in the supercritical regime are studied in order to characterize local density augmentation effects and solvatochromism of a fluorescent by means of a two-site model for supercritical fluoroform and a molecular representation of the solute, C153. Two different definitions, which are based on the solvation number and the other derived from solvatochromic shifts, are used to evaluate local density augmentation from simulations.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Coumarin, Usage, Density functionals, Density functional theory, Solvation, Coumarins, Chemical properties

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Combined experimental and theoretical approach to the study of structure and dynamics of the most inert aqua ion [[Ir[([H.sub.2]O).sub.6]].sup.3+] in aqueous solution

Article Abstract:

The quantitative determination of the hydration structure of hexaaquairidium(III), [[Ir[([H.sub.2]O).sub.6]].sup.3+], the most inert aqua ion, in aqueous solution obtained by employing experimental-theoretical X-ray absorption spectroscopy and molecular dynamics simulations is presented.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Iridium, Spectra, X-ray spectroscopy, Mechanical properties, Structure, Hydration (Chemistry)

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