scholarly journals Allosteric Guest Binding in Chiral Zirconium(IV) Double Decker Porphyrin Cages

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

2020 ◽  
Author(s):  
Radu Talmazan ◽  
Klaus R. Liedl ◽  
Bernhard Kräutler ◽  
Maren Podewitz

We analyze the mechanism of the topochemically controlled difunctionalization of C60 and anthracene, where an anthracene molecule is transferred from one C60 monoadduct to another one under exclusive formation of equal amounts of C60 and the difficult to make antipodal C60 bisadduct. Our herein disclosed dispersion corrected DFT studies show the anthracene transfer to take place in a synchronous retro Diels-Alder/Diels-Alder reaction: an anthracene molecule dissociates from one fullerene under formation of an intermediate, while already undergoing stabilizing interactions with both neighboring fullerenes, facilitating the reaction kinetically. In the intermediate, a planar anthracene molecule is sandwiched between two neighboring fullerenes and forms equally strong "double-decker" type pi-pi stacking interactions with both of these fullerenes. Analysis with the distorsion interaction model shows that the anthracene unit of the intermediate is almost planar with minimal distorsions. This analysis sheds light on the existence of noncovalent interactions engaging both faces of a planar polyunsaturated ring and two convex fullerene surfaces in an unprecedented 'inverted sandwich' structure. Hence, it sheds light on new strategies to design functional fullerene based materials.<br>


2020 ◽  
Author(s):  
Zhaoxi Sun

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.


2019 ◽  
Author(s):  
Riley J. Petersen ◽  
Brett J. Rozeboom ◽  
Shalisa Oburn ◽  
Nolan Blythe ◽  
Tanner Rathje ◽  
...  

<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>


2019 ◽  
Vol 23 (11n12) ◽  
pp. 1603-1615
Author(s):  
Chandana Pal ◽  
Isabelle Chambrier ◽  
Andrew N. Cammidge ◽  
A. K. Sharma ◽  
Asim K. Ray

In-plane electrical characteristics of non-peripherally octyl(C[Formula: see text]H[Formula: see text]- and hexyl(C[Formula: see text]H[Formula: see text]-substituted liquid crystalline (LC) double decker lanthanide bisphthalocyanine (LnPc[Formula: see text] complexes with central metal ions lutetium (Lu), and gadolinium (Gd) have been measured in thin film formulations on interdigitated gold (Au) electrodes for the applied voltage ([Formula: see text] range of [Formula: see text]. The conduction mechanism is found to be Ohmic within the bias of [Formula: see text] while the bulk limited Poole–Frenkel mechanism is responsible for the higher bias. The compounds show individual characteristics depending on the central metal ions, substituent chain lengths and their mesophases. Values of 67.55 [Formula: see text]cm[Formula: see text] and 42.31 [Formula: see text]cm[Formula: see text] have been obtained for room temperature in-plane Ohmic conductivity of as-deposited octyl lutetium (C[Formula: see text]LuPc[Formula: see text] and hexyl gadolinium (C[Formula: see text]GdPc[Formula: see text] films, respectively while C[Formula: see text]GdPc[Formula: see text] films exhibit nearly two orders of magnitude smaller conductivity. On annealing at 80[Formula: see text]C, Ohmic conductivities of C[Formula: see text]LuPc[Formula: see text] and C[Formula: see text]GdPc[Formula: see text] are found to have increased but the conductivity of C[Formula: see text]GdPc[Formula: see text] decreased by more than one order of magnitude to 1.5 [Formula: see text]cm[Formula: see text]. For physical interpretation of the charge transport behavior of these three molecules, their UV-vis optical absorption spectra in the solution and in as-deposited and annealed solid phases and atomic force microscopy study have been performed. It is believed that both orientation and positional reorganizations are responsible, depending upon the size of the central ion and side chain length.


Langmuir ◽  
2011 ◽  
Vol 27 (14) ◽  
pp. 9068-9068 ◽  
Author(s):  
Asuman C. Kucuk ◽  
Jun Matsui ◽  
Tokuji Miyashita

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 439
Author(s):  
Monika Rzonsowska ◽  
Katarzyna Kozakiewicz ◽  
Katarzyna Mituła ◽  
Julia Duszczak ◽  
Maciej Kubicki ◽  
...  

A synthesis of a series of mono-T8 and difunctionalized double-decker silsesquioxanes bearing substituted triazole ring(s) has been reported within this work. The catalytic protocol for their formation is based on the copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC) process. Diverse alkynes were in the scope of our interest—i.e., aryl, hetaryl, alkyl, silyl, or germyl—and the latter was shown to be the first example of terminal germane alkyne which is reactive in the applied process’ conditions. From the pallet of 15 compounds, three of them with pyridine-triazole and thiophenyl-triazole moiety attached to T8 or DDSQ core were verified in terms of their coordinating properties towards selected transition metals, i.e., Pd(II), Pt(II), and Rh(I). The studies resulted in the formation of four SQs based coordination compounds that were obtained in high yields up to 93% and their thorough spectroscopic characterization is presented. To our knowledge, this is the first example of the DDSQ-based molecular complex possessing bidentate pyridine-triazole ligand binding two Pd(II) ions.


2021 ◽  
Author(s):  
Marjan Hosseinzadeh ◽  
Sergio Sanz ◽  
Jan van Leusen ◽  
Natalya V Izarova ◽  
Euan K Brechin ◽  
...  

Combination of phosphoryl and calix[4]arene moieties in the same organic framework (LPO) directs the formation of homoleptic double-decker complexes [LnIII(LPO)2](O3SCF3)3 for Ln = Tb and Dy, with the latter displaying...


2012 ◽  
Vol 48 (2) ◽  
pp. 218-233 ◽  
Author(s):  
S. L. Selector ◽  
A. V. Shokurov ◽  
V. V. Arslanov ◽  
Yu. G. Gorbunova ◽  
O. A. Raitman ◽  
...  

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