title: Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations.
abstract: The experimental and computational results for the tautomerization reaction of 2-pyridone are reviewed. G3, G4, CBS-APNO, and W1 model chemistries are used to generate state-of-the-art reaction energetics for the tautomerization reaction with and without catalytic water molecules in both the gas and aqueous phases. Reactive, electronic potential energy surface surfaces for use in molecular dynamics simulations were generated for these reactions following a recently improved empirical valence bond formulation. The form of molecular mechanics potentials needed for a satisfactory fit is also discussed.
authors.affiliation: Department of Chemistry, Wayne State University, Detroit, Michigan 48202, and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112.
authors.forename: Jason L
authors.initials: JL
authors.lastname: Sonnenberg
authors.affiliation: Department of Chemistry, Wayne State University, Detroit, Michigan 48202, and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112.
authors.forename: Kim F
authors.initials: KF
authors.lastname: Wong
authors.affiliation: Department of Chemistry, Wayne State University, Detroit, Michigan 48202, and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112.
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Voth
authors.affiliation: Department of Chemistry, Wayne State University, Detroit, Michigan 48202, and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112.
authors.forename: H Bernhard
authors.initials: HB
authors.lastname: Schlegel