A computer-aided methodology for optimal solvent design for reactions with experimental verification

摘要

An extension of a hybrid experimental / computer-aided methodology for the design of solvents for reactions is presented. Previous work (Folic et al., 2004a,b) was based on the use of reaction rate measurements to build a reaction model, followed by the formulation and solution of an optimal computer-aided molecular design problem (CAMD). In this work, feedback is introduced in the methodology to verify the suitability of the solvent candidates identified in the CAMD step via experimentation and to assess the reliability of the model used in the CAMD step. When the reliability of the model is found to be insufficient, experimental data for the candidate solvents are added to the original data set to create an updated reaction model which can be used to find new candidate solvents. This methodology is illustrated through application to a solvolysis reaction and to a Menschutkin reaction.