The design of solvents for optimal reaction rates
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In this paper we present the foundations of a computer-aided system for the design of solvents for reactions. We propose the use of the multi-parameter solvatochromic equation (Abraham et al., 1987), which correlates a small number of solvent properties (empirical solvatochromic parameters and cohesive energy density parameter) with the logarithm of the reaction rate constant. For a given reaction, the proposed methodology consists of three steps. The first step is concerned with the development of a model of solvent effects on the reaction. It involves gathering the rate data for a small number of predetermined solvents and generating the solvatochromic equation by obtaining its coefficients from linear regression. The second step involves the formulation and solution of a mixed integer optimization problem, with the objective to identify a solvent in which the reaction rate under given conditions is maximized. The third step is a verification of the results obtained. Here, we propose the use of computational chemistry methods. This methodology is tested through application to a Menschutkin reaction. 2004 Elsevier B.V. All rights reserved.