Conformations and Threshold Rotational Mechanisms of C5Ar5 and C5Ar4X Molecular Propellers: A Structure Correlation and Computational Study

Crystallographically independent structures possessing persubstituted cyclopentadiene and -dienyl moieties were retrieved from the Cambridge Structural Database, and the torsional angles of selected diaryl frames presented in the form of conformational plots. Semiempirical calculations of the corresponding potential energy surfaces reproduced the conformational trends observed in the solid state. By the structure correlation principle, the …