scholarly journals Chiral Self-Sorting in Truxene-Based Metallacages

Inorganics ◽  
2019 ◽  
Vol 8 (1) ◽  
pp. 1 ◽  
Author(s):  
Simon Séjourné ◽  
Antoine Labrunie ◽  
Clément Dalinot ◽  
Amina Benchohra ◽  
Vincent Carré ◽  
...  
Keyword(s):  
Solid State ◽  
The Self ◽  
X Ray ◽  
X Ray Crystallography ◽  
Self Assembling ◽  
Sorting Process ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Two chiral face-rotating metalla-assembled polyhedra were constructed upon self-assembling achiral components, i.e., a tritopic ligand based on a truxene core (10,15-dihydro-5H-diindeno[1,2-a;1′,2′-c]fluorene) and two different hydroxyquinonato–bridged diruthenium complexes. Both polyhedra were characterized in solution as well as in the solid state by X-ray crystallography. In both cases, the self-sorting process leading to only two homo-chiral enantiomers was governed by non-covalent interactions between both truxene units that faced each other.

scholarly journals Organotrifluoroborates as attractive self-assembling systems: the case of bifunctional dipotassium phenylene-1,4-bis(trifluoroborate)

2015 ◽  
Vol 44 (45) ◽  
pp. 19447-19450 ◽  
Author(s):  
Aurelia Falcicchio ◽  
Sten O. Nilsson Lill ◽  
Filippo M. Perna ◽  
Antonio Salomone ◽  
Donato I. Coppi ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Self Assembly ◽  
X Ray ◽  
Dipotassium Salt ◽  
X Ray Crystallography ◽  
Self Assembling ◽  
Non Covalent Interactions ◽  
Covalent Interactions

A multitude of non-covalent interactions, investigated by X-ray crystallography and computational chemistry techniques, proved to be responsible of the spontaneous self-assembly of a bis(trifluoroborate) dipotassium salt.

scholarly journals Thermal solid-state Z/E isomerization of 2-alkylidene-4-oxothiazolidines: Effects of non-covalent interactions

2011 ◽  
Vol 76 (3) ◽  
pp. 317-328 ◽  
Author(s):  
Zdravko Dzambaski ◽  
Milovan Stojanovic ◽  
Marija Baranac-Stojanovic ◽  
Dragica Minic ◽  
Rade Markovic
Keyword(s):  
Solid State ◽  
1H Nmr Spectroscopy ◽  
Amorphous State ◽  
Intramolecular Hydrogen Bonding ◽  
Scanning Calorimetry ◽  
X Ray ◽  
Configurational Isomerization ◽  
Non Covalent Interactions ◽  
Intramolecular Hydrogen ◽  
Covalent Interactions

Configurational isomerization of stereo-defined 5-substituted and unsubstituted 2-alkylidene-4-oxothiazolidines 1 in the solid state, giving the Z/E mixtures in various ratios, was investigated by 1H-NMR spectroscopy, X-ray powder crystallography and differential scanning calorimetry (DSC). The Z/E composition can be rationalized in terms of non-covalent interactions, involving intermolecular and intramolecular hydrogen bonding and directional non-bonded 1,5-type S...O interactions. X-Ray powder crystallography, using selected crystalline (Z)-4- oxothiazolidine substrates, revealed transformation to the amorphous state during the irreversible Z ? E process. A correlation between previous results on the Z/E isomerization in solution and now in the solid state was established.

Structure of N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, 13C solid-state NMR and molecular modelling

2010 ◽  
Vol 66 (6) ◽  
pp. 615-621 ◽  
Author(s):  
Adriana Hangan ◽  
Gheorghe Borodi ◽  
Xenia Filip ◽  
Carmen Tripon ◽  
Cristian Morari ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
Molecular Modelling ◽  
Solid State Nmr ◽  
X Ray ◽  
Structure Solution ◽  
Non Covalent Interactions ◽  
Projector Augmented Wave ◽  
Covalent Interactions ◽  
Microcrystalline Powder

The crystal structure solution of the title compound is determined from microcrystalline powder using a multi-technique approach that combines X-ray powder diffraction (XRPD) data analysis based on direct-space methods with information from 13C solid-state NMR (SSNMR), and molecular modelling using the GIPAW (gauge including projector augmented-wave) method. The space group is Pbca with one molecule in the asymmetric unit. The proposed methodology proves very useful for unambiguously characterizing the supramolecular arrangement adopted by the N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide molecules in the crystal, which consists of extended double strands held together by C—H...π non-covalent interactions.

Probing non-covalent interactions driving molecular assembly in organo-electronic building blocks

CrystEngComm ◽  
2019 ◽  
Vol 21 (20) ◽  
pp. 3151-3157 ◽  
Author(s):  
Sarah N. Johnson ◽  
Thomas L. Ellington ◽  
Duong T. Ngo ◽  
Jorge L. Nevarez ◽  
Nicholas Sparks ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Building Blocks ◽  
Molecular Assembly ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
Non Covalent Interactions ◽  
Density Functional Theory Computations ◽  
Covalent Interactions

One co-crystal structure characterized to identify and quantify various non-covalent interactions with spectroscopy, X-ray crystallography and density functional theory computations.

Self-Assembly of a Charge-Neutral Molecular Square

2004 ◽  
Vol 57 (5) ◽  
pp. 409 ◽  
Author(s):  
Mohammad Akbar Ali ◽  
Paul V. Bernhardt ◽  
Chong Lee Kiem ◽  
Aminul Huq Mirza
Keyword(s):  
Molecular Weight ◽  
Solid State ◽  
Self Assembly ◽  
1H Nmr Spectroscopy ◽  
The Self ◽  
State Structure ◽  
X Ray ◽  
X Ray Crystallography ◽  
A Charge ◽  
Molecular Square

Complexation of cadmium(II) by the ditopic (bis-tridentate) thiocarbazone ligand 1,5-bis(6-methyl-2-pyridyl- methylene)thiocarbonohydrazide, H2L1, results in the self-assembly of a charge-neutral 2 × 2 molecular grid, [Cd4(L1)4], comprising four metals and four ligands in an interlocked cyclic array. The solid-state structure of this tetramer has been established by X-ray crystallography and in solution by 1H NMR spectroscopy. The presence of lower molecular weight oligomers was identified by both NMR and ESI-MS.

Organometallic pyrene-containing porphyrins: Synthesis, characterization, and non-covalent interactions with C60 fullerenes

2016 ◽  
Vol 20 (08n11) ◽  
pp. 1098-1113 ◽  
Author(s):  
Yang Li ◽  
Hannah M. Rhoda ◽  
Anthony M. Wertish ◽  
Victor N. Nemykin
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
H Nmr ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
C60 Fullerenes

A reaction between 5,10,15,20-tetra(4-hydroxyphenyl)porphyrin and 1-bromopyrene resulted in the formation of 5,10,15,20-tetra[4-(4-(pyrenyl-1)butoxy)phenyl]porphyrin (1), while cross-condensation between 4-(4-(pyrenyl-1)butoxy)benzaldehyde, ferrocenecaboxaldehyde, and pyrrole resulted in the formation of 5-ferrocenyl-10,15,20-tri[4-(4-(pyrenyl-1)butoxy)phenyl]porphyrin (2), 5,10-diferrocenyl-15,20-di[4-(4-(pyrenyl-1)butoxy)phenyl]porphyrin (3), and 5,15-diferrocenyl-10,20-di[4-(4-(pyrenyl-1)butoxy)phenyl]porphyrin (4). All pyrene-containing porphyrins were characterized by 1H NMR, UV-vis, MCD, and high-resolution ESI methods, while their electronic structures and the nature of the excited states were elucidated using density functional theory (DFT) and time-dependent DFT (TDDFT) calculations. The molecular structure of 1 and its fluorescence quenching upon the addition of C[Formula: see text] fullerene was also investigated using X-ray crystallography and steady-state fluorescence approaches.

scholarly journals Attractive and repulsive residue fragments at the interface of SARS-CoV-2 and hACE2

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Jorge H. Rodriguez
Keyword(s):  
Covalent Binding ◽  
Protein Conformations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Binding Domains ◽  
Viral Binding ◽  
Contact Residues ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Intermolecular Recognition

AbstractThe initial stages of SARS-CoV-2 coronavirus attachment to human cells are mediated by non-covalent interactions of viral spike (S) protein receptor binding domains (S-RBD) with human ACE2 receptors (hACE2). Structural characterization techniques, such as X-ray crystallography (XRC) and cryoelectron microscopy (cryo-EM), previously identified SARS-CoV-2 spike protein conformations and their surface residues in contact with hACE2. However, recent quantum-biochemical calculations on the structurally related S-RBD of SARS-CoV-1 identified some contact-residue fragments as intrinsically attractive and others as repulsive. This indicates that not all surface residues are equally important for hACE2 attachment. Here, using similar quantum-biochemical methods, we report some four-residue fragments (i.e quartets) of the SARS-CoV-2 S-RBD as intrinsically attractive towards hACE2 and, therefore, directly promoting host–virus non-covalent binding. Other fragments are found to be repulsive although involved in intermolecular recognition. By evaluation of their respective intermolecular interaction energies we found two hACE2 fragments that include contact residues (ASP30, LYS31, HIS34) and (ASP38, TYR41, GLN42), respectively, behaving as important SARS-CoV-2 attractors. LYS353 also promotes viral binding via several mechanisms including dispersion van der Waals forces. Similarly, among others, three SARS-CoV-2 S-RBD fragments that include residues (GLN498, THR500, ASN501), (GLU484, PHE486, ASN487) and (LYS417), respectively, were identified as hACE2 attractors. In addition, key hACE2 quartets identified as weakly-repulsive towards the S-RBD of SARS-CoV-1 were found strongly attractive towards SARS-CoV-2 explaining, in part, the stronger binding affinity of hACE2 towards the latter coronavirus. These findings may guide the development of synthetic antibodies or identify potential viral epitopes.

scholarly journals Investigation of the synthesis of water-soluble 1,3,5-trihydroxy-2,4,6- trimethylsulfonic acid benzene, its complexes with lanthanide cations and sulfonato-resorcin[4]arenes, and the study of gas storage in iodine doped p-tert-butylcalix[4]arenes

2014 ◽  
Author(s):  
◽  
Makabodee Ruaysap
Keyword(s):  
Metal Ions ◽  
Single Crystal ◽  
13C Nmr ◽  
Gas Storage ◽  
Hydrogen Gas ◽  
Water Soluble ◽  
X Ray ◽  
X Ray Crystallography ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The design of new calixarene derivatives based on supramolecular principles -- the formation of molecules, ions, or complex ions with the weak non-covalent interactions to form a larger moiety with applicable properties compositioned by the starting material's attributes -- has attracted attention in many scientific fields. Herein, the new synthesis method of 1,3,5-trihydroxy-2,4,6-trimethylenesulfonic acid benzene, 1 was studied. As a result, the new synthetic method was less complicated and required fewer steps than that of the previous work. This compound also presents a novel tautomeric conformational change using NMR spectroscopy. Furthermore, the lanthanide (Sm, Eu, La, Ho, and Nd) complexes of 1 are isostructural and the packing of the complexes is a bilayer structure arrangement with ?-stacking between the benzene rings. In addition, the study investigated the formation of tetramethylsulfonatoresorcin[4]arenes, a diaza-18-crown-6, and LN(III) metal ions such as europium (Eu) holmium (Ho), and samarium (Sm) and their crystalline structures using single crystal X-ray crystallography. The results show the various ways that these molecules can assemble into different supramolecular frameworks. Different solvents result in drastically the different packing of these molecules resulting in the diverse range of packing motifs. Hydrogen gas-storage properties of modified p-tert-butylcalix[4]arenes with doping by iodine molecules (I2 doped TBC4) was studied. The iodine-doped p-tert-butylcalix[4]arenes are structurally studied by using the 1H-NMR, 13C-NMR in liquid and solid-state 13C-NMR, and single crystal X-ray crystallography. The decomposition temperature was studied by thermogravimetric analysis. Iodine doped p-tertbutylcalix[4]arenes show an evidence of hydrogen gas-sorption which is a good sign that the new material, Iodine-doped - p-tert-butylcalix[4]arenes can possibly be developed for hydrogen gas storage in the future. Notably, the weak non-covalent interactions that are often responsible for the formation of supramolecules are also responsible for reversible adsorption/desorption properties found in host-guest systems. Examples of guest species include gases, organic molecules, inorganic complexes, and metal ions. Therefore, this research is dedicated to exploring and designing new materials for sorption/desorption purposes, as they may be useful in storage of fuel gases, for carrying/releasing drugs to the target parts of the body, or used as biological mimics.

Stabilizing, non-covalent interactions in the solid state structure of novel aryltin hydrides and halogenides

2014 ◽  
Vol 92 (6) ◽  
pp. 556-564 ◽  
Author(s):  
Cathrin Zeppek ◽  
Roland C. Fischer ◽  
Ana Torvisco ◽  
Frank Uhlig
Keyword(s):  
Solid State ◽  
Intermolecular Interactions ◽  
Structural Parameters ◽  
State Structure ◽  
X Ray Diffraction ◽  
Aromatic Substituent ◽  
X Ray ◽  
Π Interactions ◽  
Non Covalent Interactions ◽  
Covalent Interactions

A group of novel aryltin chlorides, bromides and hydrides (ArnSnY4-n) (Ar = o-tolyl, 2,6-xylyl, 1-naphthyl, 2-naphthyl, p-n-butylphenyl; Y = Cl, Br, H) have been synthesized and structurally characterized via X-ray diffraction. These compounds display noncovalent intermolecular interactions in the form of edge to face, π–π stacking and C–H···π interactions resulting in discrete arrangements in the solid state. The strength of these interactions and their effect on resulting structural parameters, as well as the consequence of the aromatic substituent on the type of interactions present, will be highlighted and discussed.

Sign in / Sign up

Export Citation Format

Share Document