Advanced theoretical modeling of a molecular shuttle in a Supercomputing facility

What is it about?

Chemical contacts responsible for the supramolecular assembly of a H-shaped [2]rotaxane composed by a 24-crown-8 macrocycle on a molecular thread containing two benzimidazole recognition sites and a central 2,2’-bipyridyl rigid core are addressed using an advanced theoretical modeling scenario within a supercomputing environment facility.

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Photo by Kevin Ache on Unsplash

Photo by Kevin Ache on Unsplash

Why is it important?

Converged DFT wavefunctions are fully analyzed by means of electron density ρ(r) and local electronic energy density - H(r) - descriptors; interestingly, the derived covalent vs non-covalent interaction patterns shed some light on the mutual position of the 24-crown-8 macrocycle along the axle following the coordination of Zn(II) ions in DMF solvent. We report direct evidence of the intrinsic weakness of the inter-moieties contacts characterizing a plausible octahedral intermediate compound at the midpoint along a shuttling process involving a 24C8 macrocycle over a symmetric Bzi-Bipy-Bzi molecular thread. The proposed computational scenario supports the existence of a fascinating ligand exchange mechanism allowing the translocation of the ring in DMF in presence of a chelating species for Zn(II) cations as well as the Bipy subunit.

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