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

Science Direct Working Paper No S1574-0331(04)70470-1

14 Pages Posted: 30 May 2017 Last revised: 23 Dec 2017

See all articles by Pablo Peruzzo

Pablo Peruzzo

Universidad Nacional de La Plata - Departamento de Quimica

Damian Marino

Universidad Nacional de La Plata - Departamento de Quimica

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Andrey Toropov

Vostok Holding Innovation Company

Date Written: March 2001

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

Suggested Citation

Peruzzo, Pablo and Marino, Damian and Castro, Eduardo Alberto and Toropov, Andrey, Calculation of Pk Values of Flavylium Salts from the Optimization of Correlation Weights of Local Graph Invariants (March 2001). Science Direct Working Paper No S1574-0331(04)70470-1, Available at SSRN: https://ssrn.com/abstract=2969511

Pablo Peruzzo

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Damian Marino

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Eduardo Alberto Castro (Contact Author)

Universidad Nacional de La Plata - Departamento de Quimica ( email )

Calle 47 y 115
La Plata, 1900
Argentina

Andrey Toropov

Vostok Holding Innovation Company ( email )

Sadis Azim 4th Street
Tashkent, 700000
Uzbekistan

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