Journal article
Solvation effects on equilibria: Triazoles and N-methyl piperidinol
Physical Chemistry Chemical Physics, Vol.4(21), pp.5281-5288
10/17/2002
DOI: 10.1039/b203429h
Abstract
We have performed calculations of the solvation effects on a number of equilibrium constants in water using a recently proposed hybrid quantum-classical scheme in which the liquid environment is modelled using classical solvent molecules and the solute electronic structure is computed using modern quantum chemical methods. The liquid phase space is sampled from a fully classical simulation. We find that solvation effects on both triazole tautomeric equilibrium constants and piperidinol conformational equilibrium constants can be interpreted in terms of subtle differences in the local environment which can be seen in probability densities and radial distribution functions. Lower level calculations were performed for comparison and we conclude that the solvation thermodynamics can be predicted from a good classical model of solvent and solute molecules, but the implicit models that we tried are less successful.
Details
- Title: Subtitle
- Solvation effects on equilibria: Triazoles and N-methyl piperidinol
- Creators
- Stuart E MurdockR M Lynden-BellJ KohanoffC. J MargulisGraham J Sexton
- Resource Type
- Journal article
- Publication Details
- Physical Chemistry Chemical Physics, Vol.4(21), pp.5281-5288
- DOI
- 10.1039/b203429h
- ISSN
- 1463-9076
- eISSN
- 1463-9084
- Number of pages
- 8
- Date published
- 10/17/2002
- Academic Unit
- Chemistry
- Record Identifier
- 9983985826102771
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