Fig. 4: Density functional theory (DFT) and X-ray study of CT complex and DA adducts formation.
From: Topochemical synthesis of chiroptical materials through charge-transfer/Diels–Alder cascade reaction
A X-ray structure of 1, its NCI diagram, as well as the X-ray structure of thianthrene. B Energy landscape of the CT complexation and DA addition reaction. C DFT optimized structure of the CT complex of 1 and anthracene. D X-ray structures of DA adducts. In the X-ray structure, C, H, O, S, and N atoms are color-coded as gray, white, red, yellow, and blue, respectively. Geometry optimizations were performed at the B3LYP-D3/def2-TZVP level and use indigo for C atoms.
