scholarly journals Mechanistic Interplay between Light Switching and Guest Binding in Photochromic [Pd2Dithienylethene4] Coordination Cages

2019 ◽  
Vol 141 (5) ◽  
pp. 2097-2103 ◽  
Author(s):  
Ru-Jin Li ◽  
Julian. J. Holstein ◽  
Wolf G. Hiller ◽  
Joakim Andréasson ◽  
Guido H. Clever
Keyword(s):  
Guest Binding ◽  
Coordination Cages

scholarly journals Geometric isomerism in coordination cages based on tris-chelate vertices: a tool to control both assembly and host/guest chemistry

2016 ◽  
Vol 45 (41) ◽  
pp. 16096-16111 ◽  
Author(s):  
Alexander J. Metherell ◽  
Michael D. Ward
Keyword(s):  
Binding Properties ◽  
Geometric Isomerism ◽  
Guest Binding ◽  
Coordination Cages ◽  
Guest Chemistry

The presence of both fac and mer tris-chelate units as coordination cage vertices allows control of both cage assembly and guest binding properties.

scholarly journals Coordination Cages Transport Molecular Cargoes Across Liquid Membranes

2021 ◽  
Author(s):  
Bao-Nguyen Nguyen ◽  
John D. Thoburn ◽  
Angela Grommet ◽  
Duncan Howe ◽  
Tanya K. Ronson ◽  
...  
Keyword(s):  
Chemical Separation ◽  
Liquid Membranes ◽  
Ambient Conditions ◽  
Guest Molecules ◽  
Technological Basis ◽  
Catch And Release ◽  
Stage Separation ◽  
Guest Binding ◽  
Coordination Cages ◽  
Single Compound

<p><b>Chemical purifications are critical processes across many industries, requiring 10 - 15% of humanity’s global energy budget</b><sup>1,2</sup><b>. Coordination cages are able to catch and release guest molecules based upon their size and shape</b><sup>3,4</sup><b>, providing a new technological basis for achieving chemical separation. Here we show that aqueous solutions of Fe<sup>II</sup><sub>4</sub>L<sub>6</sub> and Co<sup>II</sup><sub>4</sub>L<sub>4</sub> cages can be used as liquid membranes. Selective transport of complex hydrocarbons across these membranes enabled the separation of target compounds from mixtures under ambient conditions. The kinetics of cage-mediated cargo transport are governed by guest binding affinity. Using sequential transport across two consecutive membranes, target compounds were isolated from a mixture in a size-selective fashion. The selectivities of both cages thus enabled a two-stage separation process to isolate a single compound from a mixture of physicochemically similar molecules.</b></p>

scholarly journals Coordination Cages Transport Molecular Cargoes Across Liquid Membranes

2021 ◽  
Author(s):  
Bao-Nguyen Nguyen ◽  
John D. Thoburn ◽  
Angela Grommet ◽  
Duncan Howe ◽  
Tanya K. Ronson ◽  
...  
Keyword(s):  
Chemical Separation ◽  
Liquid Membranes ◽  
Ambient Conditions ◽  
Guest Molecules ◽  
Technological Basis ◽  
Catch And Release ◽  
Stage Separation ◽  
Guest Binding ◽  
Coordination Cages ◽  
Single Compound

<p><b>Chemical purifications are critical processes across many industries, requiring 10 - 15% of humanity’s global energy budget</b><sup>1,2</sup><b>. Coordination cages are able to catch and release guest molecules based upon their size and shape</b><sup>3,4</sup><b>, providing a new technological basis for achieving chemical separation. Here we show that aqueous solutions of Fe<sup>II</sup><sub>4</sub>L<sub>6</sub> and Co<sup>II</sup><sub>4</sub>L<sub>4</sub> cages can be used as liquid membranes. Selective transport of complex hydrocarbons across these membranes enabled the separation of target compounds from mixtures under ambient conditions. The kinetics of cage-mediated cargo transport are governed by guest binding affinity. Using sequential transport across two consecutive membranes, target compounds were isolated from a mixture in a size-selective fashion. The selectivities of both cages thus enabled a two-stage separation process to isolate a single compound from a mixture of physicochemically similar molecules.</b></p>

Coordination Cages Based on Bis(pyrazolylpyridine) Ligands: Structures, Dynamic Behavior, Guest Binding, and Catalysis

2018 ◽  
Vol 51 (9) ◽  
pp. 2073-2082 ◽  
Author(s):  
Michael D. Ward ◽  
Christopher A. Hunter ◽  
Nicholas H. Williams
Keyword(s):  
Dynamic Behavior ◽  
Guest Binding ◽  
Coordination Cages

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

2020 ◽  
Author(s):  
Zhaoxi Sun
Keyword(s):  
Free Energy ◽  
Computational Modelling ◽  
Free Energy Calculations ◽  
Energy Estimates ◽  
Binding Affinities ◽  
Spherical Coordinates ◽  
Collective Variables ◽  
Guest Binding ◽  
Starting Point ◽  
Sampl Challenge

Host-guest binding remains a major challenge in modern computational modelling. The newest 7<sup>th</sup> statistical assessment of the modeling of proteins and ligands (SAMPL) challenge contains a new series of host-guest systems. The TrimerTrip host binds to 16 structurally diverse guests. Previously, we have successfully employed the spherical coordinates as the collective variables coupled with the enhanced sampling technique metadynamics to enhance the sampling of the binding/unbinding event, search for possible binding poses and predict the binding affinities in all three host-guest binding cases of the 6<sup>th</sup> SAMPL challenge. In this work, we employed the same protocol to investigate the TrimerTrip host in the SAMPL7 challenge. As no binding pose is provided by the SAMPL7 host, our simulations initiate from randomly selected configurations and are proceeded long enough to obtain converged free energy estimates and search for possible binding poses. The predicted binding affinities are in good agreement with the experimental reference, and the obtained binding poses serve as a nice starting point for end-point or alchemical free energy calculations.

Cambiarenes: Single-Step Synthesis and Anion Binding of a Clip- Shaped Macrocycle with a Redox-Active Core

2019 ◽  
Author(s):  
Riley J. Petersen ◽  
Brett J. Rozeboom ◽  
Shalisa Oburn ◽  
Nolan Blythe ◽  
Tanner Rathje ◽  
...  
Keyword(s):  
Electron Density ◽  
Single Step ◽  
Anion Binding ◽  
Host Molecule ◽  
Selective Binding ◽  
The Core ◽  
Redox Active ◽  
Active Core ◽  
Guest Binding

<div>We report the synthesis of a novel macrocyclic host molecule that forms in a single step from commercially available starting materials. The core of the macrocycle backbone possesses two quinone rings and, thus, is redox-active. Host-guest binding involving the clip-shaped cavity indicates selective binding of pyridine <i>N</i>-oxides based of the electron density of and steric bulk of the anionic oxygen.</div>

scholarly journals Front Cover: Allosteric Guest Binding in Chiral Zirconium(IV) Double Decker Porphyrin Cages (Eur. J. Org. Chem. 4/2021)

2021 ◽  
Vol 2021 (4) ◽  
pp. 512-512
Author(s):  
Jeroen P. J. Bruekers ◽  
Matthijs A. Hellinghuizen ◽  
Nicolas Vanthuyne ◽  
Paul Tinnemans ◽  
Pieter J. Gilissen ◽  
...  
Keyword(s):  
Front Cover ◽  
Double Decker ◽  
Guest Binding
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