The role of non-covalent interactions in the self-healing mechanism of disulfide-based polymers

2017 ◽  
Vol 19 (28) ◽  
pp. 18461-18470 ◽  
Author(s):  
Elena Formoso ◽  
José M. Asua ◽  
Jon M. Matxain ◽  
Fernando Ruipérez
Keyword(s):  
The Self ◽  
Self Healing ◽  
Non Covalent Interactions ◽  
Covalent Interactions

We have established a theoretical protocol with the aim of predicting the self-healing capacity of disulfides and related materials.

Exploration of CH⋯π interactions involving the π-system of pseudohalide coligands in metal complexes of a Schiff-base ligand

CrystEngComm ◽  
2015 ◽  
Vol 17 (25) ◽  
pp. 4680-4690 ◽  
Author(s):  
Prateeti Chakraborty ◽  
Suranjana Purkait ◽  
Sandip Mondal ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Schiff Base ◽  
Metal Complexes ◽  
Schiff Base Ligand ◽  
Self Assembly ◽  
The Self ◽  
Schiff Base Complexes ◽  
Π Interactions ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The role of non-covalent interactions in the self-assembly of Schiff-base complexes of ZnII, CuII and NiII has been investigated experimentally and theoretically with especial attention to unconventional C–H⋯π interactions involving pseudohalide coligands.

Role of non-covalent interactions in the supramolecular architectures of mercury(ii) diphenyldithiophosphates: An experimental and theoretical investigation

2021 ◽  
Vol 45 (4) ◽  
pp. 2249-2263
Author(s):  
Pretam Kumar ◽  
Snehasis Banerjee ◽  
Anu Radha ◽  
Tahira Firdoos ◽  
Subash Chandra Sahoo ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Supramolecular Organization ◽  
Π Interactions ◽  
Supramolecular Architectures ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The H-bond, spodium bond and CH⋯π interactions playing an important role in the supramolecular organization of two mercury(ii) diphenyldithiophosphate complexes have been discussed.

The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution

2021 ◽  
Author(s):  
Sascha Jähnigen ◽  
Daniel Sebastiani ◽  
Rodolphe Vuilleumier
Keyword(s):  
Lactic Acid ◽  
Circular Dichroism ◽  
Computational Study ◽  
Bulk Water ◽  
Vibrational Circular Dichroism ◽  
Ab Initio Molecular Dynamics ◽  
Non Covalent Interactions ◽  
Circular Dichroïsm ◽  
Covalent Interactions

We present a computational study of vibrational circular dichroism (VCD) in solutions of (S)-lactic acid, relying on ab initio molecular dynamics (AIMD) and full solvation with bulk water. We discuss...

scholarly journals Design of self-healing catalysts for aircraft application

2018 ◽  
Vol 9 (6) ◽  
pp. 723-736 ◽  
Author(s):  
Elisa Calabrese ◽  
Pasquale Longo ◽  
Carlo Naddeo ◽  
Annaluisa Mariconda ◽  
Luigi Vertuccio ◽  
...  
Keyword(s):  
Ruthenium Catalysts ◽  
The Self ◽  
Self Healing ◽  
Catalytic Systems ◽  
Content Type ◽  
Aerospace Applications ◽  
Healing Efficiency ◽  
Relevant Role ◽  
Aircraft Application

PurposeThe purpose of this paper is to highlight the relevant role of the stereochemistry of two Ruthenium catalysts on the self-healing efficiency of aeronautical resins.Design/methodology/approachHere, a very detailed evaluation on the stereochemistry of two new ruthenium catalysts evidences the crucial role of the spatial orientation of phenyl groups in the N-heterocyclic carbene ligands in determining the temperature range within the curing cycles is feasible without deactivating the self-healing mechanisms (ring-opening metathesis polymerization reactions) inside the thermosetting resin. The exceptional activity and thermal stability of the HG2MesPhSyncatalyst, with the syn orientation of phenyl groups, highlight the relevant potentiality and the future perspectives of this complex for the activation of the self-healing function in aeronautical resins.FindingsThe HG2MesPhSyncomplex, with the syn orientation of the phenyl groups, is able to activate metathesis reactions within the highly reactive environment of the epoxy thermosetting resins, cured up to 180°C, while the other stereoisomer, with the anti-orientation of the phenyl groups, does not preserve its catalytic activity in these conditions.Originality/valueIn this paper, a comparison between the self-healing functionality of two catalytic systems has been performed, using metathesis tests and FTIR spectroscopy. In the field of the design of catalytic systems for self-healing structural materials, a very relevant result has been found: a slight difference in the molecular stereochemistry plays a key role in the development of self-healing materials for aeronautical and aerospace applications.

scholarly journals Binding From both sides: TolR and full-length OmpA bind and maintain the local structure of the E. coli cell wall

2018 ◽  
Author(s):  
Alister T. Boags ◽  
Firdaus Samsudin ◽  
Syma Khalid
Keyword(s):  
Cell Wall ◽  
Electrostatic Interactions ◽  
Cell Envelope ◽  
Binding Domain ◽  
Gram Negative Bacteria ◽  
Inner Membrane ◽  
E Coli ◽  
Non Covalent Interactions ◽  
Covalent Interactions

SUMMARYWe present a molecular modeling and simulation study of the of the E. coli cell envelope, with a particular focus on the role of TolR, a native protein of the E. coli inner membrane in interactions with the cell wall. TolR has been proposed to bind to peptidoglycan, but the only structure of this protein thus far is in a conformation in which the putative peptidoglycan binding domain is not accessible. We show that a model of the extended conformation of the protein in which this domain is exposed, binds peptidoglycan largely through electrostatic interactions. We show that non-covalent interactions of TolR and OmpA with the cell wall, from the inner membrane and outer membrane sides respectively, maintain the position of the cell wall even in the absence of Braun’s lipoprotein. When OmpA is truncated to remove the peptidoglycan binding domain, TolR is able to pull the cell wall down towards the inner membrane. The charged residues that mediate the cell-wall interactions of TolR in our simulations, are conserved across a number of species of Gram-negative bacteria.

Construction of triple non-covalent interaction-based ultra-strong self-healing polymeric gels via frontal polymerization

2020 ◽  
Vol 8 (40) ◽  
pp. 14083-14091
Author(s):  
Ji-Dong Liu ◽  
Xiang-Yun Du ◽  
Cai-Feng Wang ◽  
Qing Li ◽  
Su Chen
Keyword(s):  
Frontal Polymerization ◽  
Self Healing ◽  
Smart Window ◽  
Covalent Interaction ◽  
Polymeric Gels ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Robust and self-healing polymeric gels based on triple non-covalent interactions have been constructed for generation of a new self-healing thermoresponsive smart window.

scholarly journals Studying physisorption processes and molecular friction of cycloparaphenylene molecules on graphene nano-sized flakes: role of π⋯π and CH⋯π interactions

2017 ◽  
Vol 2 (3) ◽  
pp. 253-262 ◽  
Author(s):  
A. Pérez-Guardiola ◽  
A. J. Pérez-Jiménez ◽  
J. C. Sancho-García
Keyword(s):  
Cost Effective ◽  
Π Interactions ◽  
Graphene Flakes ◽  
Non Covalent Interactions ◽  
Molecular Friction ◽  
Covalent Interactions

We theoretically study, by means of dispersion-corrected and cost-effective methods, the strength of non-covalent interactions between cyclic organic nanorings and nano-sized graphene flakes acting as substrates.

The role of architectural engineering in macromolecular self-assemblies via non-covalent interactions: A molecular LEGO approach

2020 ◽  
Vol 103 ◽  
pp. 101230 ◽  
Author(s):  
Zebin Su ◽  
Ruimeng Zhang ◽  
Xiao-Yun Yan ◽  
Qing-Yun Guo ◽  
Jiahao Huang ◽  
...  
Keyword(s):  
Architectural Engineering ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Conformational preferences of N-acetyl-N′-methylprolineamide in different media: a 1H NMR and theoretical investigation

2019 ◽  
Vol 43 (4) ◽  
pp. 1757-1763 ◽  
Author(s):  
Carolyne B. Braga ◽  
Weslley G. D. P. Silva ◽  
Roberto Rittner
Keyword(s):  
1H Nmr ◽  
Theoretical Investigation ◽  
Conformational Preferences ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The conformational preferences and role of non-covalent interactions on the geometries of Ac–Pro–NHMe were elucidated in isolated phase and solution.

Sign in / Sign up

Export Citation Format

Share Document