Encapsulation of Polyhedral Borane Cluster trans-[B₂₀H₂₀]2– in Cyclodextrins: Stabilizing Effect in Aqueous Solution
Abstract
The preparation of polyhedral boranes/cyclodextrin (CD) inclusion complexes was studied to develop novel supramolecular assemblies that could be useful for biological applications. The encapsulation of the trans-[B₂₀H₂₀]2– anion in cyclodextrins was investigated using nuclear magnetic resonance (NMR) spectroscopy, isothermal titration calorimetry (ITC), and molecular dynamics (MD) combined with density functional theory (DFT) calculations. The results revealed the formation of strong inclusion complexes with γ- and β-CD, while weaker interactions were observed with the smaller α-CD. Very large binding constant values of K1:1 = 137 ± 4 × 103 M–1 and K2:1 = 3.3 ± 0.8 × 1010 M–2 were determined for 1:1 and 2:1 [B₂₀H₂₀]2–:CD complexes with β- and γ-CD, respectively, consistent with the host–guest size-matching effect and the chaotropic effect of this large, low-charged boron cluster. This exceptionally strong affinity in host–guest complexation provides enhanced stability of the boron cluster in water against hydrolysis. It has been shown by NMR of [B₂₀H₂₀]2–/CD solutions in D₂O that γ- and β-CD prevent the H/D exchange process, considered as the primary step of hydrolysis. The protective role of CD against anion degradation was found to be effective for more than four months, paving the way for the design of boron-based drugs with improved stability suitable for medical use.
Related
- Absorption and Emission Spectra in Aqueous Solution with Coupled-Cluster Accuracy
- Solvent Isotope Effect on the Thermodynamics of Complexation with Cyclodextrins and Cucurbiturils: An ITC Study in H2O and D2O
- Manipulating stereo-communication in binaphthol-bridged α- and β-cyclodextrins to develop β-selective chiroptical pH switching and anion sensing in water
- Virus‐Mediated Self‐Assembly of Functional Cyclodextrins for Antiviral Inhibition
- Differentiation of β-phosphorylated nitroxide diastereoisomers by complexation with cyclodextrins: an EPR and cyclic voltammetry study
BibTeX
@article{hajj2026encapsulation,
title = {{Encapsulation of Polyhedral Borane Cluster trans-[B₂₀H₂₀]2– in Cyclodextrins: Stabilizing Effect in Aqueous Solution}},
author = {Zeinab El Hajj and Mohamed Haouas and Khaoula Merimi and Albert Masip-Sánchez and David Landy and Daoud Naoufal and Xavier López and Sébastien Floquet},
journal = {Inorganic Chemistry},
year = {2026},
month = aug,
doi = {10.1021/acs.inorgchem.6c02863},
url = {https://hal.science/hal-05746921v1},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - Encapsulation of Polyhedral Borane Cluster trans-[B₂₀H₂₀]2– in Cyclodextrins: Stabilizing Effect in Aqueous Solution
AU - Zeinab El Hajj
AU - Mohamed Haouas
AU - Khaoula Merimi
AU - Albert Masip-Sánchez
AU - David Landy
AU - Daoud Naoufal
AU - Xavier López
AU - Sébastien Floquet
PY - 2026
DA - 2026/08/27
JO - Inorganic Chemistry
DO - 10.1021/acs.inorgchem.6c02863
UR - https://hal.science/hal-05746921v1
AB - The preparation of polyhedral boranes/cyclodextrin (CD) inclusion complexes was studied to develop novel supramolecular assemblies that could be useful for biological applications. The encapsulation of the trans-[B₂₀H₂₀]2– anion in cyclodextrins was investigated using nuclear magnetic resonance (NMR) spectroscopy, isothermal titration calorimetry (ITC), and molecular dynamics (MD) combined with density functional theory (DFT) calculations. The results revealed the formation of strong inclusion complexes with γ- and β-CD, while weaker interactions were observed with the smaller α-CD. Very large binding constant values of K1:1 = 137 ± 4 × 103 M–1 and K2:1 = 3.3 ± 0.8 × 1010 M–2 were determined for 1:1 and 2:1 [B₂₀H₂₀]2–:CD complexes with β- and γ-CD, respectively, consistent with the host–guest size-matching effect and the chaotropic effect of this large, low-charged boron cluster. This exceptionally strong affinity in host–guest complexation provides enhanced stability of the boron cluster in water against hydrolysis. It has been shown by NMR of [B₂₀H₂₀]2–/CD solutions in D₂O that γ- and β-CD prevent the H/D exchange process, considered as the primary step of hydrolysis. The protective role of CD against anion degradation was found to be effective for more than four months, paving the way for the design of boron-based drugs with improved stability suitable for medical use.
SN - 0020-1669
SN - 1520-510X
ER -