Calculation of Pk Values of Flavylium Salts from the Optimization of Correlation Weights of Local Graph Invariants

Abstract

A new topological descriptor based on the process of optimization of correlation weights of local graph invariants is proposed to calculate pK values of flavylium salts. Comparison with available experimental data shows a quite satisfactory agreement and present results improve some previous calculations resorting to the employment of several molecular and topological descriptors. Some future developments on this issue are pointed out aiming to the use of these models to propose new potential food dyes.

Keywords: Physical Chemistry > Theoretical Chemistry, physchem/0103031