Origins of Optical Activity in an Oxo-Helicene: Experimental and Computational Studies.

ABSTRACT: Helicenes are known to provide extremely strong optical activity. Prediction of the properties of helicenes may facilitate their design and synthesis for analytical or materials sciences. On a model 7,12,17-trioxa[11]helicene molecule, experimental results from multiple spectroscopic techniques are analyzed on the basis of density functional theory (DFT) simulations to test computational methodology and analyze the origins of chirality. Infrared (IR), vibrational circular dichroism (VCD), electronic circular dichroism (ECD), magnetic circular dichroism (MCD), and Raman optical activity (ROA, computations only) spectra are compared. Large dissymmetry factors are predicted both for vibrational (ROA/Raman ∼ VCD/IR ∼ 10^-3) and electronic (ECD/Abs ∼10^-2) optical activity,

SUBMITTER: Demissie TB 

PROVIDER: S-EPMC7841950 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature