QUANTUM CHEMISTRY INVESTIGATION OF SOLVENT EFFECT ON THE IONIZATION POTENTIAL OF TWO ANTI INFLAMMATORY MOLECULES: ASPIRIN AND ACETAMINOPHEN

Antioxidant activity is tightly related to molecular electronic structure and to solvent. in thistheoretical investigation, i have used ab-initio method and accurate solvation model to explore the molecular electronic structure and to compare the electron-mediated antioxidant activity of two anti-inflammatory drugs (aspirin and acetaminophen) in gas and in the polarsolvents (water and ethanol). quantum calculation had been done at the dft level theory including solvation model (sm8) for sightseeing electronic structures and prediction of anantioxidant indicator: ionization energy. dft calculations at bp86 level theory and at the 631+g(d) basis set show that: where an electron transfer is the processes underlying antioxidant activity, acetaminophen is more powerful antioxidant than aspirin in a gas phase,water and ethanol. a decrease of ip is observed from gas to polar solvent for acetaminophenand aspirin. the electron transfer is more facilitatedthan in gas.