Degradation of Indigo Dye Using Quantum Mechanical Calculations

The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. chemical reactivity dye was evaluated by comparing potential energy stability mean bonds. Seven transition states suggested studied estimate actually starting step reaction. bond length angle calculations indicate that best active site in molecule is at C10=C11. most possible are examined for all paths predicated on zero-point imaginary frequency. first reaction mechanism proposed. change enthalpy, Gibbs free entropy overall equal -548268.223 kcal/mol, 30831.951 kcal/mol 48.552 cal/mol.deg, respectively. activation 46176.405 kcal/mol. rate .