Theoretical screenings of D4-molecular cylinders for high-g chiroptical molecules were performed to find one four-panel cycloarylene with an anomalously high theoretical |gabs,calc| value of 1.97. Optical resolutions of enantiomers after developments of elaborate syntheses allowed for spectral analyses of the chiral D4-cylinder. Unexpectedly, the experimental |gabs| value was three orders of magnitude less than the theoretical prediction, and crystallographic analyses combined with theoretical investigations showed radial deformations as one of the possible factors that could considerably affect the |g| value. (c) 2022 Elsevier Ltd. All rights reserved.
NSTL
Elsevier