Primary data including the Cartesian coordinates

Conclusions

Our theoretical study has provided a general exponential function equation E strain = a·n·e −n/b (a and b values are varied depending on the molecular structures) to estimate strain energies of both conjugated and partially hydrogenated hydrocarbon belts and their heteroatom-embedded analogs. We have also revealed that the forced deformation of aromatic rings from planarity contributes dominantly to the high strain of belt molecules. The method enables the convenient quantification of the energetics of aromatization processes from partially hydrogenated double-stranded macrocycles, facilitating the design and optimization of practical routes to synthesize the long-awaited zigzag molecular belts.