What is it about?
A very recently released pH and/or Ag+-responsive molecular shuttle in water, has been addressed theoretically for the first-time combining Density Functional Theory and Quantum Theory of Atoms in Molecules (QTAIM) within the same computational scenario. In the present work, starting from the X-ray coordinates available in literature (CCDC number 2217466) we focused our attention on the nature of the chemical interactions driving the shuttling of the CB[7] macrocycle between T and P stations recently observed in dilute water solutions. Beside the host(CB[7]) vs guest(T-VPI-H+ or T-VPI-Ag+) complexation, the coordination sphere of the Ag+ cation is also investigated by means of local electronic energy density - H(r) – descriptors.
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Why is it important?
The derived non-covalent interaction patterns are found to support diagnostic 1H NMR signals used for detecting the mutual position of the CB[7] along the molecular axle. Moreover, the results herein reported estimating QTAIM descriptors from DFT converged wavefunctions are consistent with the experimentally observed reversible shuttling process of the CB[7] macrocycle when in interaction with the T-VPI-Ag+ system
Perspectives
This work highlights the potentialities of a QTAIM based approach and conceptual-DFT descriptors in the characterization of supramolecular and metal-complexation effects in molecular aggregates such as not-interlocked synthetic molecular shuttles.
Dr Costantino Zazza
Universita degli Studi della Tuscia
Read the Original
This page is a summary of: On the supramolecular interactions into a pH‐ and Metal‐Actuated Molecular Shuttle: some insights from QTAIM modeling, ChemPhysChem, August 2024, Wiley,
DOI: 10.1002/cphc.202400603.
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