Tóm tắt:

The antioxidant and UV-filter activities of five coumarins are investigated by computational approach, using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT), in combination with M05-2X and cc-pVTZ basis sets. The optimized geometries, electronic structures, and intrinsic thermochemical properties of coumarins are first studied in the gas phase as well as in solvents (pentylethanoate and water).