Solvation effects on equilibria: Triazoles and N-methyl piperidinol

S.E. Murdock, R.M. Lynden-Bell, Jorge Kohanoff, C.J. Margulis, G.J. Sexton

Research output: Contribution to journalArticle

7 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)5281-5288
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume4
Issue number13
DOIs
Publication statusPublished - 2002

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

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    Murdock, S. E., Lynden-Bell, R. M., Kohanoff, J., Margulis, C. J., & Sexton, G. J. (2002). Solvation effects on equilibria: Triazoles and N-methyl piperidinol. Physical Chemistry Chemical Physics, 4(13), 5281-5288. https://doi.org/10.1039/b200991a