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Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy
ChemPhysChem, 2020AbstractWe present a hybrid solvation model with first solvation shell to calculate solvation free energies. This hybrid model combines the quantum mechanics and molecular mechanics methods with the analytical expression based on the Born solvation model to calculate solvation free energies.
Xin Xin +3 more
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Acta Crystallographica Section C Crystal Structure Communications, 2004
The crystal structures of three solvates of zafirlukast [systematic name: cyclopentyl N-{1-methyl-3-[2-methyl-4-(o-tolylsulfonylaminocarbonyl)benzyl]-1H-indol-5-yl}carbamate], viz. the monohydrate, C(31)H(33)N(3)O(6)S.H(2)O, (I), the methanol solvate, C(31)H(33)N(3)O(6)S.CH(3)OH, (II), and the ethanol solvate, C(31)H(33)N(3)O(6)S.C(2)H(5)OH, (III ...
Dmitry, Goldring +8 more
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The crystal structures of three solvates of zafirlukast [systematic name: cyclopentyl N-{1-methyl-3-[2-methyl-4-(o-tolylsulfonylaminocarbonyl)benzyl]-1H-indol-5-yl}carbamate], viz. the monohydrate, C(31)H(33)N(3)O(6)S.H(2)O, (I), the methanol solvate, C(31)H(33)N(3)O(6)S.CH(3)OH, (II), and the ethanol solvate, C(31)H(33)N(3)O(6)S.C(2)H(5)OH, (III ...
Dmitry, Goldring +8 more
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Journal of Pharmaceutical Sciences, 2013
Olanzapine was crystallized from 12 organic solvents alone or in mixture, by cooling in the freezer, by slow evaporation of the solvent, or by suspending olanzapine powder for some time in the solvent. All the samples thus obtained were examined by thermal analysis (differential scanning calorimetry-DSC and thermogravimetry-TG) to certify the formation
CAVALLARI, CRISTINA +2 more
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Olanzapine was crystallized from 12 organic solvents alone or in mixture, by cooling in the freezer, by slow evaporation of the solvent, or by suspending olanzapine powder for some time in the solvent. All the samples thus obtained were examined by thermal analysis (differential scanning calorimetry-DSC and thermogravimetry-TG) to certify the formation
CAVALLARI, CRISTINA +2 more
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Entropies of solvation of solvated electrons
The Journal of Physical Chemistry, 1991An expression is derived for the entropy of solvation of a solvated electron that can be evaluated directly from (1) an established correlation between the spectral energy and solvent energy of the solvated-electron system and (2) the entropy of the pure solvent.
Sidney Golden, Thomas R. Tuttle
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Journal of Pharmaceutical Sciences, 1972
It is known that polar solvents penetrate the montmorillonite lattice and that multiple layers of solvent can exist between the silicate layers. It is shown here that the number of layers in the interlaminar spacing is different when the clay is equilibrated with liquid than when it is equilibrated with vapor.
J T, Carstensen, K S, Su
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It is known that polar solvents penetrate the montmorillonite lattice and that multiple layers of solvent can exist between the silicate layers. It is shown here that the number of layers in the interlaminar spacing is different when the clay is equilibrated with liquid than when it is equilibrated with vapor.
J T, Carstensen, K S, Su
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Solvation of Radical Cations in Water—Reactive or Unreactive Solvation?
Chemistry, 2000The solvation and reaction of ethylene radical cation in aqueous solution has been studied with Car-Parrinello molecular dynamics simulations. All ab initio simulations were performed using a system of 56 water and one ethylene molecule. Using a favorable symmetrically solvated radical cation as the starting point of the simulation a fast addition of ...
Mohr, M. +3 more
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The Journal of Physical Chemistry B, 2009
The results of a neutron diffraction experiment performed on aqueous solutions of KSCN are analyzed and discussed in comparison with similar data for KCl and KOH solutions. The effect of the different ions on the structure of water and the differences and similarities among the ion solvation shells are discussed in detail.
Botti, Alberto +3 more
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The results of a neutron diffraction experiment performed on aqueous solutions of KSCN are analyzed and discussed in comparison with similar data for KCl and KOH solutions. The effect of the different ions on the structure of water and the differences and similarities among the ion solvation shells are discussed in detail.
Botti, Alberto +3 more
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2018
This dissertation consists of two closely related parts: theory development and coding of correlation effects in a model potential for solvation, and study of solvent effects on chemical reactions and processes.;The effective fragment potential (EFP) method has been re-parameterized, using density functional theory (DFT), more specifically, the B3LYP ...
Carlos Silva López, Olalla Nieto Faza
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This dissertation consists of two closely related parts: theory development and coding of correlation effects in a model potential for solvation, and study of solvent effects on chemical reactions and processes.;The effective fragment potential (EFP) method has been re-parameterized, using density functional theory (DFT), more specifically, the B3LYP ...
Carlos Silva López, Olalla Nieto Faza
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Chemistry – A European Journal, 2016
AbstractSolvation effects influence reaction equilibria by preferentially stabilizing reactants or products (differential solvation). We propose using simple electrostatic concepts to qualitatively interpret and understand these effects, applying the Born and Kirkwood–Onsager equations.
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AbstractSolvation effects influence reaction equilibria by preferentially stabilizing reactants or products (differential solvation). We propose using simple electrostatic concepts to qualitatively interpret and understand these effects, applying the Born and Kirkwood–Onsager equations.
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2006
Solvent dynamical effects on relaxation and reaction process were considered in Chapters 13 and 14. These effects are usually associated with small amplitude solvent motions that do not appreciably change its configuration. However, the most important solvent effect is often equilibrium in nature—modifying the free energies of the reactants, products ...
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Solvent dynamical effects on relaxation and reaction process were considered in Chapters 13 and 14. These effects are usually associated with small amplitude solvent motions that do not appreciably change its configuration. However, the most important solvent effect is often equilibrium in nature—modifying the free energies of the reactants, products ...
openaire +1 more source