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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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