Theoretical investigation of the electronic absorption spectrum of Piceatannol in methanolic solution

In the current work, we use a combination of Monte Carlo (MC) simulation and the Intermediate Neglect of Differential Overlap/Spectroscopic-Configuration Interaction (INDO/S–CI) scheme to investigate the solvent effects on the electronic absorption spectrum of piceatannol molecule in methanolic solution. The investigation was conducted by carrying out a posteriori INDO/S–CI calculations on 125 statistically relevant configurations produced by the MC simulation. Furthermore, a careful study of hydrogen bonds formed in the course of the MC simulation was performed. In general, our results are in very good agreement with the available experimental result.