Distance-dependent enhanced ENDOR phase (DEEP) spectroscopy and its application to determination of solvation structure around paramagnetic ions in disordered solids: the three ordered hydration shells of aquated transition ions

Article Abstract:

Research was conducted to examine the three ordered hydration shells of aquated transition ions. A method that improves the spectral resolution and extends the distance range for detection of ordered solvent molecules surrounding a paramagnetic ion in frozen solutions using 1H electron-nuclear double-resonance spectroscopy is presented. The method allows enhanced resolution of the solvation structure within the second and third shells out to 7.5 angstrom from the paramagnetic divalent cation.

Hydration, Rehydration solutions, Ions, Solids

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Chemoselective nucleophilic fluorination induced by selective solvation of the [S.sub.N]2 transition state

Article Abstract:

Various ab initio calculations are used to study the chemoselective nucleophilic fluorination of several alkyl halides by a selective solvation of the [S.sub.N]2 transition state, which leads to a combination of elimination and nucleophilic substitution in the dipolar solvents. The results show that the strong hydrogen bond between the catalyst and the fluoride ions leads to a lower stabilization of the nucleophile, which in turn leads to a high reaction rate.

Science & research, Halides, Chemical properties, Fluorination, Nucleophilic reactions, Report

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Quantum mechanical study of beta-lactam reactivity: the effect of solvation on barriers of reaction and stability of transition states and reaction intermediates

Article Abstract:

Issues concerning the study of a reaction pathway for hydrolysis/methanolysis of a range of beta-lactams and variants are discussed. There was generally good agreement between calculated barriers of reactions and the kinetic parameters for the selected compounds.

Beta lactamases

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