Interaction

uncurated

Interaction Scheme

Molecule

9
Benzenemethanaminium, N,N,N-tripropyl-

Host

Cb8
CB8

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.63⋅107 ± 4.30⋅106 M-1
Kd =
logKa = 7.56 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -43.15 ± 0.3 -10.31 ± 0.07
ΔH = -26.0 ± 0.1 -6.21 ± 0.02
-TΔS = -17.2 ± 0.4 -4.11 ± 0.1
J mol-1 K-1 cal mol-1 K-1
ΔS = 57.7 ± 1.3 13.8 ± 0.3
Comment
Bromide ions are the counter ions.
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
Molecule: syringe
Partner: cell
Ninjection = 28
Vinjection = 10.0 𝜇L
Vinit = 5.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 50 mM acetate pH-4.75
Solvents water
Additives acetic acid
Sodium acetate
Source of Concentration
Total concentration 50.0 mM
pH 4.75
Please find here information about the dataset this interaction is part of.
Citation:

Z. Huang, K. Qin, G. Deng, G. Wu, Y. Bai, J. Xu, Z. Wang, Z. Yu, O. A. Scherman, X. Zhang, SupraBank 2024, Supramolecular Chemistry of Cucurbiturils: Tuning Cooperativity with Multiple Noncovalent Interactions from Positive to Negative (dataset). https://doi.org/10.34804/supra.20240423552

Link: https://doi.org/10.34804/supra.20240423552
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Z. Huang, K. Qin, G. Deng, G. Wu, Y. Bai, J.-F. Xu, Z. Wang, Z. Yu, O. A. Scherman, X. Zhang, Langmuir 2016, 32, 12352–12360.

Link: https://doi.org/10.1021/acs.langmuir.6b01709
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Benzenemethanaminium, N,N,N-tripropyl- (5.509641873278237e-07 M) and CB8 (0 — 1.1019283746556473e-06 M).