Journal
SCIENCE
Volume 374, Issue 6564, Pages 178-182Publisher
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.abk3132
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Funding
- AMOS program within the DOE Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division
- DOE BES SUF Division Accelerator & Detector RD program
- Linac Coherent Light Source (LCLS) Facility
- SLAC [DE-AC02-05-CH11231, DE-AC02-76SF00515]
- Volkswagen Foundation Lichtenberg Professorship
- NSF
- DOE Office of Science, Basic Energy Sciences [DE-SC0014170, DE-FG02-08ER15984]
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Experimental investigation using gas-phase megaelectronvolt ultrafast electron diffraction on a-phellandrene undergoing electrocyclic ring-opening reaction confirmed the influence of conformers on photoinduced ring-opening reactions. The results were in quantitative agreement with nonadiabatic quantum molecular dynamics simulations.
Conformational isomers (conformers) of molecules play a decisive role in biology and organic chemistry. However, experimental methods for investigating chemical reaction dynamics are typically not conformer-sensitive. We report on a gas-phase megaelectronvolt ultrafast electron diffraction investigation of a-phellandrene undergoing an electrocyclic ring-opening reaction. We directly imaged the evolution of a specific set of a-phellandrene conformers into the product isomer predicted by the Woodward-Hoffmann rules in real space and time. Our experimental results are in quantitative agreement with nonadiabatic quantum molecular dynamics simulations, which provide considerable detail of how conformation influences the time scale and quantum efficiency of photoinduced ring-opening reactions.
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