Interaction Scheme

Molecule

Chloride
Cl-

c = 49.0 µM

Host

Bn12bu1
Bn12BU

c = 0.0 — 510.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.10⋅107 ± 4.20⋅106 M-1
Kd =
logKa = 7.32 ± 0.09
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -41.8 ± 0.5 -9.99 ± 0.12
ΔH = -47.9 ± 4.79 -11.45 ± 1.14
-TΔS = 6.1 1.46
J mol-1 K-1 cal mol-1 K-1
ΔS = -20.5 -4.9
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: cell
Partner: syringe
Detailed information about the solvation.
Solvent System Single Solvent
Solvent chloroform
Please find here information about the dataset this interaction is part of.
Citation:

V. Havel, V. Sindelar, SupraBank 2024, Anion Binding Inside a Bambus[6]uril Macrocycle in Chloroform (dataset). https://doi.org/10.34804/supra.20210928359

Link: https://doi.org/10.34804/supra.20210928359
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Havel, V. Sindelar, ChemPlusChem 2015, 80, 1601–1606.

Link: https://doi.org/10.1002/cplu.201500345
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Cl- (9.523809523809523e-07 M) and Bn12BU (0 — 1.9047619047619047e-06 M).