Interaction

uncurated

Interaction Scheme

Molecule

4
1-benzylpyridin-1-ium

Host

Cb8
CB8

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.76⋅105 ± 1.20⋅104 M-1
Kd =
logKa = 5.89 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -33.62 ± 0.04 -8.04 ± 0.01
ΔH = -30.0 ± 0.1 -7.17 ± 0.02
-TΔS = -3.6 ± 0.2 -0.86 ± 0.05
J mol-1 K-1 cal mol-1 K-1
ΔS = 12.1 ± 0.7 2.9 ± 0.2
Comment
Bromide ions are the counter ions.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: Microcal VP-ITC
Molecule: syringe
Partner: cell
Ninjection = 28
Vinjection = 10.0 𝜇L
Vinit = 5.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 50 mM acetate pH-4.75
Solvents water
Additives acetic acid
Sodium acetate
Source of Concentration
Total concentration 50.0 mM
pH 4.75
Please find here information about the dataset this interaction is part of.
Citation:

Z. Huang, K. Qin, G. Deng, G. Wu, Y. Bai, J. Xu, Z. Wang, Z. Yu, O. A. Scherman, X. Zhang, SupraBank 2024, Supramolecular Chemistry of Cucurbiturils: Tuning Cooperativity with Multiple Noncovalent Interactions from Positive to Negative (dataset). https://doi.org/10.34804/supra.20240423552

Link: https://doi.org/10.34804/supra.20240423552
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Z. Huang, K. Qin, G. Deng, G. Wu, Y. Bai, J.-F. Xu, Z. Wang, Z. Yu, O. A. Scherman, X. Zhang, Langmuir 2016, 32, 12352–12360.

Link: https://doi.org/10.1021/acs.langmuir.6b01709
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-benzylpyridin-1-ium (2.577319587628866e-05 M) and CB8 (0 — 5.154639175257732e-05 M).