NCSI: Computational Studies of Oxidative Addition Reactions with Bidentate N-heterocyclic Carbene Nickel Complexes

Status	Completed
Mentor Name	S. Chantal E. Stieber
Mentor's XSEDE Affiliation	Research Allocation, Educational Allocation, Campus Champion
Mentor Has Been in XSEDE Community	4-5 years
Project Title	Computational Studies of Oxidative Addition Reactions with Bidentate N-heterocyclic Carbene Nickel Complexes
Summary	The apprentice will conduct quantum mechanical calculations of nickel complexes with bidentate N-heterocyclic carbene ligands. These complexes are synthesized in the PI's lab and this computational work will investigate electronic structures and mechanisms related to oxidative addition reactions of alkyl fluorides. This will complement experimental work in the area of C-F activation for applications in pharmaceutical chemistry.
Job Description	The intern will conduct geometry optimization calculations for three crystallographically characterized nickel complexes that include starting materials and products from oxidative addition reactions with alkyl fluorides. The calculations will be conducted with the ORCA program, which is a free software for computational chemistry that the PI has installed on the Comet cluster. The student will analyze the results to determine the electronic structure of each complex. Next, the student will conduct calculations to evaluate the mechanism of the oxidative addition reactions by determining possible transition states and reaction trajectories. By the end of the project, the student will have completed electronic structure calculations and analysis for at least 3 molecules, and one reaction mechanism. They will write up their results in a final report with the intent of eventual publication and present their findings in group meeting.
Computational Resources	The student will use the Comet cluster with Oasis storage to conduct quantum mechanical calculations that necessitate the use of parallel processing. The program (ORCA) the student will use is already installed on the cluster and has been actively used by the PI, the research group, and the educational allocations. For the complexes of interest, typically one node is sufficient, however up to 24 processors greatly improve the speed.
Contribution to Community	This project enables an application of the XSEDE resources to broader projects in chemistry and pharmaceutical applications. The project takes place at a Hispanic-Serving Institution, so this facilitates broader participation for all students in STEM and the XSEDE community. Past students who have been involved in the EMPOWER program have been vocal advocates on campus for XSEDE and the EMPOWER program, enabling more students to join the community.
Position Type	Apprentice
Training Plan	The student will be expected to have already completed computational tutorials and labs that the PI teaches in her computational inorganic chemistry class. As such, the student would be able to begin at the apprentice level to apply basic computational chemistry knowledge and knowledge of the ORCA program learned through the course to research applications. The student should have familiarity with searching the chemical literature and will meet with the PI on a regular basis to set goals and discuss any challenges. The student will be working remotely from home (due to COVID restrictions) and will need a computer and wifi/Zoom access, but all software for computations and data analysis are free. The student will be expected to write brief weekly updates with progress and questions, with a final research report at the end of the semester.
Student Prerequisites/Conditions/Qualifications
Duration	Semester
Start Date	01/25/2021
End Date	05/14/2021