Interaction

curated

Interaction Scheme

Molecule

G14r
(R)-1,1,2,4,4-pentamethylpiperazine-1,4-diium

c = 0.0 — 3.0 µM

Host

Corralarenes
Corral[5]arene

c = 0.2 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 9.77⋅106 ± 1.03⋅106 M-1
Kd =
logKa = 6.99 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -39.9 ± 0.26 -9.54 ± 0.06
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
𝛌ex = 310.0 nm
𝛌em = 396.0 nm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Methylene dichloride
Please find here information about the dataset this interaction is part of.
Citation:

D. Guo, K. Cai, F. Stoddart, H. Han, R. Fu, R. Wang, C. Tang, M. He, J. Deng, SupraBank 2024, Corralarenes: A Family of Conjugated Tubular Hosts (dataset). https://doi.org/10.34804/supra.20221128465

Link: https://doi.org/10.34804/supra.20221128465
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

H. Han, R. Fu, R. Wang, C. Tang, M.-M. He, J.-Y. Deng, D.-S. Guo, J. F. Stoddart, K. Cai, J. Am. Chem. Soc. 2022, 144, 20351–20362.

Link: https://doi.org/10.1021/jacs.2c08144
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of (R)-1,1,2,4,4-pentamethylpiperazine-1,4-diium (2.047082906857728e-06 M) and Corral[5]arene (0 — 4.094165813715456e-06 M).