NCSI: Toward Photochemically Efficient, Strongly Reducing, Visible Light Photoredox Catalysts

Status	Completed
Mentor Name	Amber Hancock
Mentor's XSEDE Affiliation	Planning to apply for an allocation
Mentor Has Been in XSEDE Community	Less than 1 year
Project Title	Toward Photochemically Efficient, Strongly Reducing, Visible Light Photoredox Catalysts
Summary	Organic photoredox catalysts provide access, under mild conditions, to reactive intermediates that are otherwise difficult or impossible to produce; and in recent years these catalysts have demonstrated their utility in numerous C-C bond forming reactions that are of interest to the synthetic practitioner. While most photochemistry occurs through triplet excited states there is experimental evidence to suggest that some photoredox catalysts can participate in productive photochemistry through their first excited singlet states which engenders greater oxidizing/reducing power than would be available through the corresponding first triplet excited states. As photoredox catalysis has gained traction, DFT has emerged as a powerful predictive tool for the investigation and design of these molecules. This project endeavors to use DFT calculations to explore structure-activity relationships for heavier core-chalcogen substituted derivatives of phenoxazine catalysts and the student involved will carry out calculations to characterize how the nature of the ring-chalcogen atom influences thermodynamic and spectral properties in effort to understand how this influences intersystem crossing and population of the available excited states for this class of catalysts.
Job Description	Students will learn programming in UNIX and begin to learn techniques for performing and interpreting accurate quantum chemical calculations using Gaussian. The student will also meet weekly with the PI to discuss progress. During this work work the student will also learn skills relevant to the interpretation and dissemination of ones research findings. Students will prepare monthly project reports or presentations and the work will culminate in a poster presentation at a symposium/conference.
Computational Resources	Online training material will be used in addition to HPC resources to run Gaussian jobs. I have not yet applied for a allocation prior to this. I will be apply for a startup allocation in the fall.
Contribution to Community
Position Type	Learner
Training Plan	During this (learner) stage of the project the student involved will be introduced to the tools required to carry out quantum chemical calculations on a cluster. Students will learn to work in BASH, how to create input files (with and without a GUI) for Gaussian, as well as how to submit and monitor jobs on a cluster. The student will also become familiar with the basics of visualization in Gaussview and similar programs. During this stage of the project students will learn to troubleshoot syntactical errors; more advanced troubleshooting will be taught in a later stage of training. At the end of this first stage of training, the student will be able to carry out DFT calculations for prediction of spectral properties and determine excited state oxidation/reduction potentials with the support of the PI. Advanced calculations, including those mentioned here, will be carried out with growing independence in later stages of this students training (apprentice stage and beyond). From the initial stages of the project the student will be taught the value of a hypothesis driven approach to research and will be invited to and encouraged to explore and discuss their ideas related to catalyst design with the PI.
Student Prerequisites/Conditions/Qualifications	Students should have completed at least two semesters of study in chemistry at the undergraduate level.
Duration	Quarter
Start Date	09/01/2020
End Date	12/11/2020