Interaction

curated

Interaction Scheme

Molecule

Butylammonium
butylammonium

Host

Cb6
CB*6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.80⋅105 ± 2.00⋅104 M-1
Kd =
logKa = 5.83 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -33.29 ± 0.07 -7.96 ± 0.02
ΔH = -5.6 ± 0.1 -1.34 ± 0.02
-TΔS = -27.7 ± 0.1 -6.62 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = 92.9 ± 0.3 22.2 ± 0.1
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
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Buffer System 50 mM Sodium acetate pH 4.74
Solvents water
Additives Sodium acetate
acetic acid
Source of Concentration
Total concentration 50.0 mM
pH 4.74
Please find here information about the dataset this interaction is part of.
Citation:

Y. Inoue, K. Kim, N. Selvapalam, Y. Kim, H. Kim, Y. Ko, M. Rekharsky, SupraBank 2024, Complexation of Aliphatic Ammonium Ions with a Water‐Soluble Cucurbit[6]uril Derivative in Pure Water: Isothermal Calorimetric, NMR, and X‐ray Crystallographic Study (dataset). https://doi.org/10.34804/supra.20240304510

Link: https://doi.org/10.34804/supra.20240304510
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Y. Kim, H. Kim, Y. H. Ko, N. Selvapalam, M. V. Rekharsky, Y. Inoue, K. Kim, Chemistry A European J 2009, 15, 6143–6151.

Link: https://doi.org/10.1002/chem.200900305
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of butylammonium (2.9411764705882354e-05 M) and CB*6 (0 — 5.882352941176471e-05 M).