A Trefoil Macrocycle Synthesized by 3-Fold Benzannulation.

Xuejin YangLuyan YuanZiyi ChenZhifeng LiuQian Miao

Published in: Organic letters (2018)

A new trefoil-shaped molecular architecture consisting of three conjugated macrocycles was synthesized through an unprecedented 3-fold copper catalyzed [4 + 2] benzannulation. DFT calculations indicate that the most stable conformation of this trefoil macrocycle is D3-symmetric. In agreement with the calculated results, the trefoil macrocycle in single crystals exists as a pair of enantiomers with D3-symmetry and exhibits interesting honeycomb-like supramolecular structures.

Keyphrases

density functional theory
molecular dynamics simulations
photodynamic therapy
high resolution
molecular docking
crystal structure
room temperature
single molecule
transition metal