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We firstly report on a density functional study of molecular structures and other properties of several molybdenum and tungsten polyoxometalates. These are, respectively, of the Lindqvist, α-Keggin, α-Wells–Dawson, and Preyssler type. A force field for classical molecular dynamics (MD) simulations is derived from quantum chemical data for two α-Keggin tungstates. The second part of this report is...
The stability constants (K), standard free energy (ΔG o ), enthalpy (ΔH o ), and entropy changes (ΔS o ) for the complexation of pyrogallol[4]arenes with ammonium cations of different size and shape have been determined in ethanol at 298K by isothermal titration calorimetry. The trends observed in the thermodynamic parameters for 1:1 and/or 1:2 host–guest complexation correspond...
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