What question did this study set out to answer?

This research aims to explore the chemical interactions of a pH- and redox-driven tristable [2]rotaxane in dichloromethane solution using density functional theory.

April 25, 2026ChemistryOpenOpen Access

A Density Functional Theory‐Based Investigation of a pH‐ and Redox‐Driven Tristable 2Rotaxane in CH 2 Cl 2 Dilute Solution

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Authors

CZCostantino Zazza NSNico Sanna SBStefano BorocciUniversità degli Studi della Tuscia

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Implication

Randomized trial investigates interactions in a tristable [2]rotaxane, suggesting complexation pathways.

Key Points

This research aims to explore the chemical interactions of a pH- and redox-driven tristable [2]rotaxane in dichloromethane solution using density functional theory.
Investigated structural properties using density functional theory (DFT) under polarizable media.
Analyzed optimized molecular species via Quantum Theory of Atoms in Molecules (QTAIM) and Independent Gradient Model based on Hirshfeld partition algorithms.
Studied the stability and interactions of a macrocycle with three recognition moieties.
Supported spectroscopic findings of stable species under varying equilibrium conditions.
Identified chemical interactions that influence the complexation pathways.
Showed the selective positioning of the macrocycle in the solution.

Cite This Study

Zazza et al. (2026) studied this question.

synapsesocial.com/papers/69ec5b0688ba6daa22dac848 https://doi.org/10.1002/open.70207

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A Density Functional Theory‐Based Investigation of a pH‐ and Redox‐Driven Tristable 2Rotaxane in CH 2 Cl 2 Dilute Solution

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Key Points

Cite This Study

A Density Functional Theory‐Based Investigation of a pH‐ and Redox‐Driven Tristable 2Rotaxane in CH 2 Cl 2 Dilute Solution

Discussion

Member takes

Implication

Key Points

Cite This Study

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