Interaction Scheme

Molecule

Triphenylene
Triphenylene

Host

Exbox
ExBox.4PF6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.97⋅104 ± 5000.0 M-1
Kd =
logKa = 4.29 ± 0.11
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -24.51 ± 0.64 -5.86 ± 0.15
ΔH = -24.23 ± 0.12 -5.79 ± 0.03
-TΔS = -7.36 ± 0.12 -1.76 ± 0.03
J mol-1 K-1 cal mol-1 K-1
ΔS = 24.7 ± 0.4 5.9 ± 0.1
Comment
Please check thermodynamic parameters.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Δδbound = 6.91 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Acetonitrile-d3
Please find here information about the dataset this interaction is part of.
Citation:

J. C. Barnes, M. Juríček, N. L. Strutt, M. Frasconi, S. Sampath, M. A. Giesener, P. L. McGrier, C. J. Bruns, C. L. Stern, A. A. Sarjeant, J. F. Stoddart, SupraBank 2024, ExBox: A Polycyclic Aromatic Hydrocarbon Scavenger (dataset). https://doi.org/10.34804/supra.20210928187

Link: https://doi.org/10.34804/supra.20210928187
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. C. Barnes, M. Juríček, N. L. Strutt, M. Frasconi, S. Sampath, M. A. Giesener, P. L. McGrier, C. J. Bruns, C. L. Stern, A. A. Sarjeant, et al., J. Am. Chem. Soc. 2012, 135, 183–192.

Link: https://doi.org/10.1021/ja307360n
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Triphenylene (0.0010152284263959391 M) and ExBox.4PF6 (0 — 0.0020304568527918783 M).