scholarly journals Boosting Gold(I) Catalysis via Weak Interactions: New Fine-Tunable Impy Ligands

2022 ◽  
Author(s):  
Riccardo Pedrazzani ◽  
Angela Pintus ◽  
Roberta De Ventura ◽  
Marianna Marchini ◽  
Paola Ceroni ◽  
...  
Keyword(s):  
Weak Interactions

Two [Ln4] molecular rings folded as compact tetrahedra

2020 ◽  
Vol 49 (21) ◽  
pp. 7182-7188
Author(s):  
Jorge Salinas-Uber ◽  
Leoní A. Barrios ◽  
Olivier Roubeau ◽  
Guillem Aromí
Keyword(s):  
Weak Interactions ◽  
Molecular Rings

A new highly photo-switchable ligand furnishes supramolecular tetrahedral nanomagnets with Ln(iii) ions (Ln = Dy, Tb). Intramolecular weak interactions define the conformation of the ligand, quenching the photochromic activity.

scholarly journals The effect of weak interactions on the shape of cadmium(II) coordination polymers with pyridine-based hydrazines

2015 ◽  
Vol 71 (a1) ◽  
pp. s434-s435
Author(s):  
Boris-Marko Kukovec ◽  
Nikolina Penić ◽  
Nives Matijaković ◽  
Marijana Đaković
Keyword(s):  
Coordination Polymers ◽  
Weak Interactions

scholarly journals Functionalised Terpyridines and Their Metal Complexes—Solid-State Interactions

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 199-227
Author(s):  
Young Hoon Lee ◽  
Jee Young Kim ◽  
Sotaro Kusumoto ◽  
Hitomi Ohmagari ◽  
Miki Hasegawa ◽  
...  
Keyword(s):  
Solid State ◽  
Metal Complexes ◽  
Crystal Structures ◽  
Weak Interactions ◽  
Dispersion Interactions ◽  
Derivatives Of

Analysis of the weak interactions within the crystal structures of 33 complexes of various 4′-aromatic derivatives of 2,2′:6′,2″-terpyridine (tpy) shows that interactions that exceed dispersion are dominated, as expected, by cation⋯anion contacts but are associated with both ligand–ligand and ligand–solvent contacts, sometimes multicentred, in generally complicated arrays, probably largely determined by dispersion interactions between stacked aromatic units. With V(V) as the coordinating cation, there is evidence that the polarisation of the ligand results in an interaction exceeding dispersion at a carbon bound to nitrogen with oxygen or fluorine, an interaction unseen in the structures of M(II) (M = Fe, Co, Ni, Cu, Zn, Ru and Cd) complexes, except when 1,2,3-trimethoxyphenyl substituents are present in the 4′-tpy.

scholarly journals Studies of Conformational Changes of Tubulin Induced by Interaction with Kinesin Using Atomistic Molecular Dynamics Simulations

2021 ◽  
Vol 22 (13) ◽  
pp. 6709
Author(s):  
Xiao-Xuan Shi ◽  
Peng-Ye Wang ◽  
Hong Chen ◽  
Ping Xie
Keyword(s):  
Molecular Dynamics ◽  
High Resolution ◽  
Binding Energy ◽  
Molecular Dynamics Simulations ◽  
Conformational Changes ◽  
Weak Interactions ◽  
Molecular Motor ◽  
Structural Data ◽  
Calculated Binding Energy ◽  
Dynamics Simulations

The transition between strong and weak interactions of the kinesin head with the microtubule, which is regulated by the change of the nucleotide state of the head, is indispensable for the processive motion of the kinesin molecular motor on the microtubule. Here, using all-atom molecular dynamics simulations, the interactions between the kinesin head and tubulin are studied on the basis of the available high-resolution structural data. We found that the strong interaction can induce rapid large conformational changes of the tubulin, whereas the weak interaction cannot. Furthermore, we found that the large conformational changes of the tubulin have a significant effect on the interaction of the tubulin with the head in the weak-microtubule-binding ADP state. The calculated binding energy of the ADP-bound head to the tubulin with the large conformational changes is only about half that of the tubulin without the conformational changes.

scholarly journals Weak Interactions in Cocrystals of Isoniazid with Glycolic and Mandelic Acids

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 328
Author(s):  
Raquel Álvarez-Vidaurre ◽  
Alfonso Castiñeiras ◽  
Antonio Frontera ◽  
Isabel García-Santos ◽  
Diego M. Gil ◽  
...  
Keyword(s):  
Density Functional ◽  
Glycolic Acid ◽  
Weak Interactions ◽  
Three Dimensional ◽  
Functional Theory ◽  
Molecular Systems ◽  
X Ray Crystallography ◽  
Hydroxycarboxylic Acids ◽  
Non Covalent Interactions ◽  
Covalent Interactions

This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals or salts of composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted with isoniazid. An N′-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic acid. These prepared compounds were well characterized by elemental analysis, and spectroscopic methods, and their three-dimensional molecular structure was determined by single crystal X-ray crystallography. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and its derivatives. The remaining hydrogen-bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in each of the molecular systems. Finally, Hirshfeld surface analysis and Density-functional theory (DFT) calculations (including NCIplot and QTAIM analyses) have been performed to further characterize and rationalize the non-covalent interactions.

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