| NSF Org: |
CHE Division Of Chemistry |
| Recipient: |
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| Initial Amendment Date: | July 19, 2014 |
| Latest Amendment Date: | June 19, 2015 |
| Award Number: | 1361104 |
| Award Instrument: | Continuing Grant |
| Program Manager: |
Tingyu Li
tli@nsf.gov (703)292-4949 CHE Division Of Chemistry MPS Directorate for Mathematical and Physical Sciences |
| Start Date: | August 1, 2014 |
| End Date: | July 31, 2018 (Estimated) |
| Total Intended Award Amount: | $780,000.00 |
| Total Awarded Amount to Date: | $780,000.00 |
| Funds Obligated to Date: |
FY 2015 = $500,944.00 |
| History of Investigator: |
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| Recipient Sponsored Research Office: |
10889 WILSHIRE BLVD STE 700 LOS ANGELES CA US 90024-4200 (310)794-0102 |
| Sponsor Congressional District: |
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| Primary Place of Performance: |
CA US 90095-1569 |
| Primary Place of
Performance Congressional District: |
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| Unique Entity Identifier (UEI): |
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| Parent UEI: |
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| NSF Program(s): | CMFP-Chem Mech Funct, and Prop |
| Primary Program Source: |
01001516DB NSF RESEARCH & RELATED ACTIVIT |
| Program Reference Code(s): |
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| Program Element Code(s): |
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| Award Agency Code: | 4900 |
| Fund Agency Code: | 4900 |
| Assistance Listing Number(s): | 47.049 |
ABSTRACT
In this project funded by the Chemical Structure, Dynamic & Mechanism B Program of the Chemistry Division, Professor Kendall N. Houk of the Department of Chemistry and Biochemistry of the University of California, Los Angeles, will investigate many different aspects of chemical reactivity with the computational methods and computational resources that have been developed in his laboratory. New methods of theory and simulation will be demonstrated for the experimental community, and benchmarks will be provided to guide the use of computations for solutions of problems in chemistry and biochemistry. Theoretical support to experimentalists throughout the country will be provided through collaborations, leading to broadening the horizons of participating experimental and computational scientists. Undergraduates, graduate students, and postdoctorals will all be trained in the use of theory and computation as a companion to experiment for the solutions of chemical problems.
Problems to be investigated in the next funding period center on organic reactivity, organic materials, and devices. Specific examples include: (1) the exploration of quantitative methods to understand and predict mechanisms and reactivities in pericyclic reactions, especially cycloadditions, (2) dynamics of cycloadditions, (3) characterization and design of novel gated hemicarceplex host-guest complexes, (4) the computation of mechanisms of organometallic reactions, and (5) new organic materials chemistry.
PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH
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PROJECT OUTCOMES REPORT
Disclaimer
This Project Outcomes Report for the General Public is displayed verbatim as submitted by the Principal Investigator (PI) for this award. Any opinions, findings, and conclusions or recommendations expressed in this Report are those of the PI and do not necessarily reflect the views of the National Science Foundation; NSF has not approved or endorsed its content.
Our group uses the tools of computation to explore how chemical reactions occur and why they give the specific products that are formed. We collaborate with chemists all over the world to gain complete understanding of observed chemistry and to predict how to make reactions more efficient and selective. The 176 papers published in the best journals during this grant have had a major impact on understanding of organic chemistry and biosynthesis. In particular, we have developed new ways to analyze activation barriers that determine reaction rates.
Our distortion/interaction model was applied to explain reactivity in cycloadditions, organometallic reactions, and asymmetric catalysis reactions. It has spread to other researchers as the best way to understand reactivity. We published several reviews on this method; now researchers can understand how not just interactions between two molecules, but their deformability, determine how fast they react.
We also used molecular dynamics to follow single molecule trajectories the molecules undergo as they react. We have explored and explained the timing of bond formation, providing greater insight into how reactions occur than was previously know. We have produced movies that show in an exciting way what happens as molecules react. These are slowed down enormously, since reactions occur in 10-13 seconds, and our movies take many seconds to show.
Our work is collaborative. That means that experimental groups approach us to use our computational methods to explore their reactions and to explain why things occur as they do. We often make predictions of how changes in substrates or conditions should alter the course of reactions.
Our work in the last four years has accelerated the pace of discovery about the foundations of reactivity and has guided experimentalists in their search for the understanding of their reactions and developments of chemistry to improve the lives of U.S. citizens.
Last Modified: 10/11/2018
Modified by: Kendall N Houk
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