Interplay between computations and experiments in photochemistry

Resumen

In this chapter, the possible interplay between different computational methods and a series of spectroscopic techniques is enlightened to describe their synergy to improve their performance. In this way, the interplay between theory and experiments is especially important in photochemistry due to the complex scenarios that can take place. The design of new and more efficient photoactive molecules can be facilitated by using computationally driven strategies. To illustrate this synergy for the rational design of new photoactive molecules, a series of spectroscopic techniques will be correlated with different computational methods that can provide data comparable with experiments. This interplay between experimental and computational data will be reviewed through several case studies, demonstrating that this synergy can assist in the study of photochemical reactivity and in the design of new molecular properties.