Rotational Spectroscopy Analysis of Enantioisotopomers for Copper-Catalyzed Transfer Hydrodeuteration Using D2O and Poly(methylhydrosiloxane) as Hydrogen Isotope Transfer Reagents

This Zenodo archive contains the computational chemistry and molecular rotational resonance (MRR) spectra used to perform chiral analysis on two enantioisotopomers: phenylpropanol-d1 and ethylnapthalene-d1. This analysis will be reported in a manuscript titled: "Copper-Catalyzed Transfer Hydrodeuteration Using D2O and Poly(methylhydrosiloxane) as Hydrogen Isotope Transfer Reagents" The synthesis work in this study is performed by Joe Clark's group in the Department of Chemistry at the University of Tennessee. This work describes a green chemistry synthetic route to isotopically chiral molecules and expands the previously published work: Mills, M. D.; Sonstrom, R. E.; Vang, Z. P.; Neill, J. L.; Scolati, H. N.; West, C. T.; Pate, B. H.; Clark, J. R. Enantioselective Synthesis of Enantioisotopomers with Quantitative Chiral Analysis by Chiral Tag Rotational Spectroscopy. Angewandte Chemie International Edition 2022, 61 (33), e202207275. The main analysis of the chiral tag rotational spectra is reported in the Supporting Information to this reference and details of the current analysis can be found there. The significant change in the rotational spectroscopy analysis in the current work is the use of a BrightSpec IsoMRR spectrometer to perform the measurement of the enantiomeric excess and to establish the absolute configuration of the higher abundance enantioisotopomer.