Theoretical study of substituent effects on structural properties of arylazo pyridone dyes
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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.
Keywords:arylazo pyridone dyes / Hammett substituent constants / DFT
Source:Physical Chemistry 2014 – 12th International Conference on Fundamental and Applied Aspects of Physical Chemistry, 2014, 1, 180-183
- Society of Physical Chemists of Serbia
- Društvo fizikohemičara Srbije