ICEN/PPGF Modelo de solvatação teórica de flavonóis

Abstract

In this work, we use a combination of Monte Carlo simulation and the INDO/S-CI scheme to investigate the solvent effects on the electronic absorption spectrum of the flavonols quercetin and kaempferol solvated in methanol. The study was conducted by performing INDO/S-CI calculations on several statistically relevant configurations produced by the Monte Carlo simulation. Using autocorrelation function of the energy, we safely reduced the necessary number of quantum mechanical calculations to be performed in order to obtain the average value of the π --- π* transition energy of the quercetin and kaempferol in methanol using different solvation shells. Furthermore, a careful investigation of the hydrogen bonds formed in the course of the Monte Carlo simulation was performed. As one can note latter, our results are in very good accordance with the available experimental results.