Interaction

curated

Interaction Scheme

Molecule

4 %28dimethylamino%29benzonitrile
4-DMABN

c = 13.0 µM

Host

Cb7
CB7

c = 0.0 — 130.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.20⋅105 M-1
Kd =
logKa = 5.34 ± 0.08
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -30.49 ± 0.43 -7.29 ± 0.1
ΔH = -37.6 ± 0.7 -8.99 ± 0.17
-TΔS = 7.1 ± 1.5 1.7 ± 0.36
J mol-1 K-1 cal mol-1 K-1
ΔS = -23.8 ± 5.0 -5.7 ± 1.2
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 water
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

J. Mohanty, H. Pal, A. C. Bhasikuttan, W. M. Nau, V. D. Uzunova, F. Biedermann, K. I. Assaf, M. Sayed, SupraBank 2024, Triple Emission fromp-Dimethylaminobenzonitrile-Cucurbit[8]uril Triggers the Elusive Excimer Emission (dataset). https://doi.org/10.34804/supra.20210928293

Link: https://doi.org/10.34804/supra.20210928293
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Sayed, F. Biedermann, V. D. Uzunova, K. I. Assaf, A. C. Bhasikuttan, H. Pal, W. M. Nau, J. Mohanty, Chem. Eur. J. 2014, 21, 691–696.

Link: https://doi.org/10.1002/chem.201404902
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-DMABN (9.09090909090909e-05 M) and CB7 (0 — 0.0001818181818181818 M).