Theoretical study of substituent effects on structural properties of arylazo pyridone dyes

Abstract

Quantum chemical calculations performed by the density functional theory (DFT) were used to determine the structural parameters of arylazo pyridone dyes. The influence of electronic effects of substituent in diazo moiety of dyes on their structure properties was studied and quantified using Hammett equation. The correlation between dye bond length and Hammett substituent constants σp gave us possibility to locate the most sensitive bond to substituent effects.