In this work, the antioxidant properties of the series of 10 aminothiazol hydroxyl coumarin derivatives have been investigated with DFT/B3LYP method. For these antioxidants all reaction enthalpies related to HAT, SPLET, SET-PT mechanisms were calculated in the gas phase and polar solvents. Based on calculated reaction enthalpies (BDE, IP and PA values) the derivations 2, 3 and 4 have the highest antioxidant activity among the studied compounds. Calculated results show that derivations 7, 5 and 6 have the lowest antioxidant activity. The observed theoretical trends for antioxidant activities of studied compounds were similar to trends of previous experimental studies that OH50, TAC50, IC50, CE50 values have been used as a benchmark for measuring the antioxidant properties of these compounds. These results can be useful in synthesis of novel aminothiazol hydroxycoumarin derivatives with high antioxidant activity. Calculated results show that BDE, PA and IP values of studied derivations have linear dependence with structure parameters such as R(OH), q(O) and EHOMO. These observed linear dependences can be useful in synthesis of novel aminothiazol hydroxyl coumarin derivatives with high antioxidant activity. For studied compounds, results indicated that the SPLET and HAT mechanisms represent the thermodynamically preferred mechanism both, in solvent and the gas phase.
