Modeling Absorption and Fluorescence Solvatochromism with QM/Classical Approaches

The applications of solvatochromism have enormously increased in the last years especially when combined with the use of fluorescence-based techniques. By conjugating solvato-chromic fluorescent probes to biologically relevant systems, the functions, activities, and interactions of such species in the context of living systems can be studied with spatial and temporal resolution. It is therefore of large interest to have theoretical methods and computational tools able to predict the sensitivity in both absorption and fluorescence properties of molecular probes to the environment. Here, we present the current status of the multiscale strategy based on the combination of quantum chemistry with classical models. Potentials and limitations of the approach are discussed and an outlook on future developments is given with emphasis on the role that solvation dynamics can play. (C) 2015 Wiley Periodicals, Inc.