Stability and Reactivity of Benzopyranones Derivatives

Abstract

The goal of this investigation is the stability and reactivity of benzopyranones derivatives using quantum chemistry calculations at the B3LYP level of theory, together with the 6-31G * basis set. Quantum chemistry was employed to obtain energy (E), HOMO and LUMO, ionization potential (IP), and spin-density distribution for benzopyranones derivatives. The gas phase structures are discussed based on thermodynamic values. Calculations of spin densities were performed for radical formed by electron abstraction. The results supported a relation between thermodynamic values and frequency of observation. The lowest HOMO and IP values are related with more reactive and minus stable compounds. These results are confirmed by spin densities distribution.