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Merging Computation and Experiment to Understand and Develop Asymmetric Open-Shell Radical Cross- Couplings

Award Number: R35GM137797
ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES
OPDIV: NIH
AWARD CLASS: DISCRETIONARY
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 07/01/2020
PERIOD OF PERFORMANCE END DATE: 06/30/2025

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Merging Computation and Experiment to Understand and Develop Asymmetric Open-Shell Radical Cross- Couplings - PROJECT SUMMARY/ABSTRACT Despite advances in high-throughput screening methods leading to a surge in the discovery of catalytic reactions, our knowledge of the molecular-level interactions in the rate- and selectivity-determining steps of catalytic reactions involving highly unstable and reactive open-shell intermediates is rudimentary. These knowledge gaps prevent control, suppression or enhancement, of competing reaction channels that can drive development of new catalytic reactions. Built on strong computational and experimental preliminary results, this program seeks to understand and guide design of new sustainable, catalytic, and asymmetric transformations. Overall, our goals are to develop predictive models of reactivity and selectivity of first-row, open-shell transition metal-catalyzed carbon-carbon bond formations that can be adapted by the organic, organometallic, and bio(in)organic community in the synthesis of medicinally-active compounds. To accomplish this overarching goal, we have identified two areas of research for the next 5 years and plans for beyond. In the first area, we will use combined experimental and computational tools to understand and develop new asymmetric iron-catalyzed radical cascade/cross-coupling reactions. In the second area, through collaborative efforts, we will target the synthesis of quaternary centers via metallophotoredox-catalyzed cross-couplings. These reactions proceed through carbon-centered radical intermediates, open-shell organometallic species, and photoexcited electronic state species where evaluating the mechanisms has been historically hampered by the inherent complexity associated with the high reactivity and instability of these species. High-level quantum mechanical calculations, rigorously calibrated against experimental data, will be used to interrogate the mechanisms and to guide the development of new catalysts and reagents for currently sluggish or unselective reactions. In addition, we will exploit selected potential energy surfaces susceptible to dynamic effects, single-electron transfers, and intersystem crossings to gain a deeper understanding of the factors determining product selectivity and inform catalyst and reaction design. Overall, these efforts will push the limits of accurate molecular modeling of increasing complex catalytic reactions and potentially impact the fields of organic, bio(in)organic, and transition-metal catalysis.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2024 ( Subtotal = $367,848 )
2024	2024	TEXAS A & M UNIVERSITY	400 HARVEY MITCHELL PKY S STE 300	COLLEGE STATION	TX	77845	BRAZOS	USA	Biomedical Research and Research Training	000	6	6/25/2024	NON-COMPETING CONTINUATION	$367,848
														Subtotal = $367,848

Issue Date FY: 2023 ( Subtotal = $367,848 )
2023	2023	TEXAS A & M UNIVERSITY	400 HARVEY MITCHELL PKY S STE 300	COLLEGE STATION	TX	77845	BRAZOS	USA	Biomedical Research and Research Training	000	5	6/26/2023	NON-COMPETING CONTINUATION	$367,848
														Subtotal = $367,848

Issue Date FY: 2022 ( Subtotal = $358,598 )
2022	2022	TEXAS A & M UNIVERSITY	400 HARVEY MITCHELL PKY S STE 300	COLLEGE STATION	TX	77845	BRAZOS	USA	Biomedical Research and Research Training	002	4	6/23/2022	NON-COMPETING CONTINUATION	$367,848
2022	2021	UNIVERSITY OF MARYLAND, COLLEGE PARK	3112 LEE BLDG 7809 REGENTS DR	COLLEGE PARK	MD	20742	PRINCE GEORGES	USA	Biomedical Research and Research Training	003	2	8/2/2022	NON-COMPETING CONTINUATION	$0
2022	2021	UNIVERSITY OF MARYLAND, COLLEGE PARK	3112 LEE BLDG 7809 REGENTS DR	COLLEGE PARK	MD	20742	PRINCE GEORGES	USA	Biomedical Research and Research Training	000	2	5/5/2022	NON-COMPETING CONTINUATION	-$289,224
2022	2021	TEXAS A & M UNIVERSITY	400 HARVEY MITCHELL PKY S STE 300	COLLEGE STATION	TX	77845	BRAZOS	USA	Biomedical Research and Research Training	001	3	5/6/2022	CHANGE OF GRANTEE / TRAINING INSTITUTION / AWARDING INSTITUTION	$279,974
														Subtotal = $358,598

Issue Date FY: 2021 ( Subtotal = $382,297 )
2021	2021	UNIVERSITY OF MARYLAND, COLLEGE PARK	3112 LEE BLDG 7809 REGENTS DR	COLLEGE PARK	MD	20742	PRINCE GEORGES	USA	Biomedical Research and Research Training	000	2	5/28/2021	NON-COMPETING CONTINUATION	$382,297
														Subtotal = $382,297

Issue Date FY: 2020 ( Subtotal = $382,297 )
2020	2020	UNIVERSITY OF MARYLAND, COLLEGE PARK	3112 LEE BLDG 7809 REGENTS DR	COLLEGE PARK	MD	20742	PRINCE GEORGES	USA	Biomedical Research and Research Training	000	1	6/24/2020	NEW	$382,297
														Subtotal = $382,297

Grand Total All Awards = $1,858,888

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Merging Computation and Experiment to Understand and Develop Asymmetric Open-Shell Radical Cross- Couplings

Award Number: R35GM137797

ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES

OPDIV: NIH

AWARD CLASS: DISCRETIONARY

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

PERIOD OF PERFORMANCE START DATE: 07/01/2020

PERIOD OF PERFORMANCE END DATE: 06/30/2025

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