Sonnenberg Jason L, Wong Kim F, Voth Gregory A, Schlegel H Bernhard
Department of Chemistry, Wayne State University, Detroit, Michigan 48202, and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112.
J Chem Theory Comput. 2009 Apr 14;5(4):949-61. doi: 10.1021/ct800477y.
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.
本文综述了2-吡啶酮互变异构反应的实验和计算结果。采用G3、G4、CBS-APNO和W1模型化学方法，生成了气相和水相中有无催化水分子时互变异构反应的最新反应能量学数据。根据最近改进的经验价键公式，为这些反应生成了用于分子动力学模拟的反应性电子势能面。还讨论了为获得满意拟合所需的分子力学势的形式。
