Interaction

uncurated

Interaction Scheme

Molecule

Untitled
TREN

c = 0.0 — 1000.0 µM

Host

Cb6
CB6

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.20⋅104 ± 1110.0 M-1
Kd =
logKa = 4.08 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.29 ± 0.23 -5.57 ± 0.05
ΔH = -24.9 ± 1.1 -5.95 ± 0.26
-TΔS = 1.7 ± 1.4 0.41 ± 0.33
J mol-1 K-1 cal mol-1 K-1
ΔS = -5.7 ± 4.7 -1.4 ± 1.1
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
cmolecule = 5000.0 𝜇M    syringe
cpartner = 500.0 𝜇M    cell
Ninjection = 50
Vinjection = 5.0 𝜇L
Vinit = 5.0 𝜇L
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Formic acid 50.0 %
water 50.0 %
pH 1.52
Please find here information about the dataset this interaction is part of.
Citation:

A. Buczkowski, J. Dominikowska, P. Urbaniak, P. Tokarz, M. Guć, G. Schroeder, SupraBank 2024, Doubly or triply protonated? Complexes of cucurbit[n]urils (n = 6–8) with a tripodal ligand tris(2-aminoethyl)amine (TREN) (dataset). https://doi.org/10.34804/supra.20240821581

Link: https://doi.org/10.34804/supra.20240821581
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. Buczkowski, J. Dominikowska, P. Urbaniak, P. Tokarz, M. Guć, G. Schroeder, Journal of Molecular Liquids 2021, 336, 116347.

Link: https://doi.org/10.1016/j.molliq.2021.116347
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of TREN (0.0016638935108153079 M) and CB6 (0 — 0.0033277870216306157 M).