Chiral Recognition with High-Energy Photo- and Compton Electrons: A Theoretical Showcase Study of Methyloxirane and Trifluoromethyloxirane Molecules

We report a comparative theoretical study of molecular-frame angular emission distributions of high-energy electrons released from the <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline"> <a:mrow> <a:mi mathvariant="normal">O</a:mi> <a:mtext> </a:mtext> <a:mtext> </a:mtext> <a:mn>1</a:mn> <a:mi>s</a:mi> </a:mrow> </a:math> inner shell of methyloxirane and trifluoromethyloxirane molecules via photoionization and, alternatively, ionization by a Compton scattering of high-energy photons. We demonstrate that the high-energy photo- and Compton electrons can be employed to determine the absolute configuration of these chiral molecules via diffraction imaging. This is particularly important in cases where the single-molecule handedness cannot be recognized from ionic fragmentation patterns. Thereby, we establish high-energy photoionization and ionization by Compton scattering as additional complementary tools for chiral recognition in the gas phase.