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

P. J. Peruzzo, D. J G Marino, E. A. Castro, A. A. Toropov

Research output: Contribution to journalArticlepeer-review

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 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.

Original languageEnglish
Pages (from-to)53-60
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume572
DOIs
Publication statusPublished - Sep 17 2001

Keywords

  • Correlation weights
  • Optimization
  • Topological descriptor

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

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