Calculation of pK values of flavylium salts from the optimization of correlation weights of local graph invariants

PERUZZO, P. J.; MARINO, D.J.G.; CASTRO, E.A.; TOROPOV, A.A.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2001 vol. 572 p. 53 - 60

0166-1280

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. Comparision with available experimental data shows a quite satisfactory agreement and the 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.