Chemical Reactivity and Stability Predictions of some Coumarins by Means of DFT Calculations

Abstract

Three synthesized coumarin derivatives were studied for their quantum chemical properties. These compounds are commonly used as starting material for many syntheses of biologicaly active compounds. In order to explore the theoretical experimental consistency, DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) were calculated for these compounds using standard Spartan 10 software. Complete geometry optimization was carried out by B3LYP/6-31G* level of theory. Some quantum chemical calculations correlated well with experimental work; mechanisms of reactions with these compounds as starting material were partially explained by these calculated parameters. These calculations were once more proof that by means of mathematical models it is possible to describe chemical interactions and simulate the behavior of chemical systems – molecules and reactions.