Two-Photon Absorption Spectroscopy in Organic Molecules Including Solvent Effects

Abstract

Two-photon absorption is a nonlinear optical process that enables development of new technologies in different application areas, such as: data storage, fluorescence microscopy, microfabrication, photodynamic therapy, and others. Possible candidates for this photonic processe are organic molecules with charge transfer between donor and acceptor groups upon excitation. The compounds in this category usually have strong interaction with the environment, these interactions are often hydrogen bonds. In this project, we will study the effects of the solute-solvent interactions on the electronic properties of solute, aiming at two-photon absorption. We will use molecular simulation methods, using classical potential (or quantum simulations in some specific cases) to describe the structure of the solvent, and in the sequence, performing quantum mechanical calculations to obtain the electronic properties of the solute surrounded by the solvent. The solvent effects will be included in all stages of the project (for instance, including the possible change of the solute conformation due to the solvent) until the goal, that is to obtain the absorption spectra of two photons of organic molecules in solution and thus knowing and assigning the contribution of the solvent to the process.