ArticleChemistry (Weinheim an der Bergstrasse, Germany)2022
The Role of Packing, Dispersion, Electrostatics, and Solvation in High-Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Supramolecular Host-Guest Complexation Dynamics by Cost-Efficient Electronic Structure Methods.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- The "Missing Link", Allostery and SynergismHosting of Metal Cations by Regular and PartialACS organic & inorganic Au · 2026Article
- HalogenatedRSC advances · 2025Article
- Melamine-Based Molecularly Imprinted Monoliths Targeting Glyphosate in Aqueous Media: Synthesis and Binding Mechanism Elucidation.ACS omega · 2025Article
- Distinction and Quantification of Noncovalent Dispersive and Hydrophobic Effects.Molecules (Basel, Switzerland) · 2024Review
- Overcoming barriers with non-covalent interactions: supramolecular recognition of adamantyl cucurbit[RSC medicinal chemistry · 2024Review
- The temperature-dependence of host-guest binding thermodynamics: experimental and simulation studies.Chemical science · 2023Article
- Cucurbit[7]uril Complexation of Near-Infrared Fluorescent Azobenzene-Cyanine Conjugates.Molecules (Basel, Switzerland) · 2022Article
- In Search of Preferential Macrocyclic Hosts for Sulfur Mustard Sensing and Recognition: A Computational Investigation through the New Composite Method rNanomaterials (Basel, Switzerland) · 2022Article
- The Role of Packing, Dispersion, Electrostatics, and Solvation in High-Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
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6 authors.
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Abstract
The rationalization of non-covalent binding trends is both of fundamental interest and provides new design concepts for biomimetic molecular systems. Cucurbit[n]urils (CBn) are known for a long time as the strongest synthetic binders for a wide range of (bio)organic compounds in water. However, their host-guest binding mechanism remains ambiguous despite their symmetric and simple macrocyclic structure and the wealth of literature reports. We herein report experimental thermodynamic binding parameters (ΔG, ΔH, TΔS) for CB7 and CB8 with a set of hydroxylated adamantanes, di-, and triamantanes as uncharged, rigid, and spherical/ellipsoidal guests. Binding geometries and binding energy decomposition were obtained from high-level theory computations. This study reveals that neither London dispersion interactions, nor electronic energies or entropic factors are decisive, selectivity-controlling factors for CBn complexes. In contrast, peculiar host-related solvation effects were identified as the major factor for rationalizing the unique behavior and record-affinity characteristics of cucurbit[n]urils.
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