Interaction

uncurated

Interaction Scheme

Molecule

2
1-benzyl-1,4-diazabicyclo[2.2.2]octan-1-ium

Host

Cb8
CB8

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.17⋅106 ± 2.90⋅104 M-1
Kd =
logKa = 6.07 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -34.64 ± 0.06 -8.28 ± 0.01
ΔH = -28.2 ± 0.2 -6.74 ± 0.05
-TΔS = -6.4 ± 0.2 -1.53 ± 0.05
J mol-1 K-1 cal mol-1 K-1
ΔS = 21.5 ± 0.7 5.1 ± 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-benzyl-1,4-diazabicyclo[2.2.2]octan-1-ium (1.7094017094017095e-05 M) and CB8 (0 — 3.418803418803419e-05 M).