CATALYST DESIGN AND MECHANISM ELUCIDATION FOR ORGANIC PHOTOREDOX REACTIONS
Organic photoredox reactions have recently been the subject of important experimental investigations because they have been shown to create nitrogen-containing materials for organic electronics, fluorophores, and natural products. Organic photoredox catalysts utilize a π-conjugated organic molecule that becomes redox-active upon photoexcitation. When paired with the correct substrate(s), elegant reactions have emerged, which have traditionally required harsh conditions or expensive catalysts. This type of research has two main thrusts: catalyst design and mechanism elucidation. We are working towards identifying structure-property relationships between catalyst nuclear and electronic structures and their catalytic efficiencies. This is achieved through new quantum mechanical methodologies for chemically accurate ground- and excited-state structures and redox potentials.
3D Covalent organic frameworks as photo-responsive scaffolds for co-crystalline organic photovoltaics
Covalent organic frameworks (COFs) are a class of viable 1-, 2-, or 3-D periodic porous crystalline structures that have been used in gas separation, catalysis, and organic electronics (including organic photovoltaics). The covalent bonds provide structural rigidity for mechanical and thermal stability for a wide range of structures and applications, while the optical properties can be tuned by choosing ideal molecular fragments or through chemical modification. This research is inspired by non-planar polyaromatic materials [e.g., Subphthalocyanines (SubPcs)] capable of molecular recognition with other contorted polyaromatic π-conjugated materials. We are rationally designing COF-based co-crystalline OPVs that absorb visible light, separate charge, and avoid recombination by taking advantage of their long-range order and porosity.The COFs are designed to achieve directional charge transport through substantial intramolecular orbital overlap through the framework and intermolecular overlap between the COF and fullerenes or non-fullerene acceptors.
HIGH-THROUGHPUT VIRTUAL SCREENING OF DRUG CANDIDATES FOR PHOTOPHARMACOLOGY AND PHOTODYNAMIC THERAPY
We have adapted our high-throughput virtual screening workflow via the VERDE materials DB to search the chemical space surrounding potential PDT candidates and therapeutic photoswitches. We are collaborating with academic and industrial partners to verify our predictions and accelerate discoveries via an experiment-theory feedback loop. This has led to the rational design of a family of organic chromophores and optimization via data-driven techniques (Gaussian Processes).