Interaction

curated

Interaction Scheme

Molecule

1 4 diaminobutane %28protonated form%29
1,4-diammoniumbutane

Host

Cb6
CB*6

Indicator

Hexylammonium
Hexylammonium

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.30⋅1010 ± 3.00⋅109 M-1
Kd =
logKa = 10.36 ± 0.06
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -59.15 ± 0.33 -14.14 ± 0.08
ΔH = -54.4 ± 0.5 -13.0 ± 0.12
-TΔS = -4.8 ± 0.7 -1.15 ± 0.17
J mol-1 K-1 cal mol-1 K-1
ΔS = 16.1 ± 2.3 3.8 ± 0.6
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Indicator: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
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 1,4-diammoniumbutane (8.695652173913043e-10 M) and CB*6 (0 — 1.7391304347826086e-09 M).