Interaction

curated

Interaction Scheme

Molecule

Azulene
Azulene

Host

Exbox
ExBox.4PF6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 286.0 ± 11.0 M-1
Kd =
logKa = 2.46 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -14.02 ± 0.1 -3.35 ± 0.02
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 = 7.86 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 Azulene (0.06993006993006994 M) and ExBox.4PF6 (0 — 0.13986013986013987 M).