Rational molecular design of photoswitches for nonlinear optical applications (FWOTM1013)

The ability to influence key properties of molecular systems by using light allows for multiple applications, ranging from sunglass lenses to photopharmacology and molecular electronics. In particular, organic photoswitches exhibiting large changes in the nonlinear optical properties present a high technological interest for future photonics. In this challenging field, the most effective optical switches probably remain to be discovered, a task for which quantum chemistry tools and so-called inverse molecular design techniques will play an everincreasing role, reducing the trial-and-error approach when synthesizing new switches. A full characterization of the thermal stability and photophysical properties is an essential aspect of the conceptual framework to the photoswitch design. Next, the discovery of optimal functionalizations of current photoswitches enhancing the optical ratios can be accelerated through inverse design. In the last phase, unchartered chemical space will be explored using stochastic search algorithms to discover new photoswitch scaffolds. This innovative approach, will expand the molecular landscape available for optical switching applications. Besides the identification of highperformance optical photoswitches, a central objective is to establish structure-property relationships, unravelling the underlying factors driving the efficiency of the switches.

Keywords:optical molecular switches, inverse design, quantitative structure-property relationships, density functional theory, photophysical properties, chemoinformatics, photochromic molecules, chemical compound space

Disciplines:Quantum chemistry, Theoretical and computational chemistry not elsewhere classified