Conformer-specific photochemistry imaged in real space and time

  • Champenois, E. G.
  • Sanchez, D. M.
  • Yang, J.
  • Figueira Nunes, J. P.
  • Attar, A.
  • Centurion, Martin
  • Forbes, R.
  • Gühr, M.
  • Hegazy, K.
  • Ji, F.
  • Saha, S. K.
  • Liu, Y.
  • Lin, M. F.
  • Luo, D.
  • Moore, B.
  • Shen, X.
  • Ware, M. R.
  • Wang, Xijie
  • Martínez, T. J.
  • Wolf, Thomas J. A.
Publication date
October 2021
Publisher
DigitalCommons@University of Nebraska - Lincoln
Language
English

Abstract

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 conformersensitive. 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 eff...

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