Synthesis, Crystal Analysis, and Physical Properties of Double [6]helicene-Containing Heteroarenes with Circularly Polarized Luminescence

Abstract

Two novel helical heteronanographenes bearing a [6]helicene unit (<b>3a</b> and <b>5a</b>) have been synthesized, and their molecular structures are unambiguously determined via single-crystal X-ray diffraction analyses. Density functional theory calculations suggest that the as-prepared compounds have isomerization barriers of 29.02 kcal/mol for <b>3a</b> and 34.07 kcal/mol for <b>5a</b>, respectively. Optical enantiomers of <b>5a</b> exhibit appealing chiroptical properties.