Interaction Scheme

Molecule

Untitled
Spermine (fully protonated form)

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.40⋅1010 ± 5.00⋅109 M-1
Kd =
logKa = 10.73 ± 0.04
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -61.26 ± 0.23 -14.64 ± 0.05
ΔH = -67.7 ± 0.7 -16.18 ± 0.17
-TΔS = 6.4 ± 0.7 1.53 ± 0.17
J mol-1 K-1 cal mol-1 K-1
ΔS = -21.5 ± 2.3 -5.1 ± 0.6
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water 100.0 %
Additives LITHIUM CHLORIDE 20.0 mM
Total concentration 20.0 mM
Please find here information about the dataset this interaction is part of.
Citation:

M. V. Rekharsky, Y. Inoue, K. Kim, Y. H. Ko, N. Selvapalam, SupraBank 2024, Complexation Thermodynamics of Cucurbit[6]uril with Aliphatic Alcohols, Amines, and Diamines (dataset). https://doi.org/10.34804/supra.20210928377

Link: https://doi.org/10.34804/supra.20210928377
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. V. Rekharsky, Y. H. Ko, N. Selvapalam, K. Kim, Y. Inoue, Supramolecular Chemistry 2007, 19, 39–46.

Link: https://doi.org/10.1080/10610270600915292
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Spermine (fully protonated form) (3.7037037037037036e-10 M) and CB6 (0 — 7.407407407407407e-10 M).