scholarly journals Catalytic reductive deoxygenation of esters to ethers driven by hydrosilane activation through non-covalent interactions with a fluorinated borate salt

2020 ◽  
Vol 10 (14) ◽  
pp. 4586-4592
Author(s):  
Vincent Rysak ◽  
Ruchi Dixit ◽  
Xavier Trivelli ◽  
Nicolas Merle ◽  
Francine Agbossou-Niedercorn ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Noncovalent Interactions ◽  
Theoretical Studies ◽  
Non Covalent Interactions ◽  
Experimental And Theoretical Studies ◽  
Covalent Interactions

A fluorinated borate BArF salt catalyses the reductive deoxygenation of esters to ethers by using hydrosilanes. Experimental and theoretical studies highlight the role of noncovalent interactions in the reaction mechanism.

scholarly journals Anomalous transport due to Weyl fermions in the chiral antiferromagnets Mn3X, X = Sn, Ge

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Taishi Chen ◽  
Takahiro Tomita ◽  
Susumu Minami ◽  
Mingxuan Fu ◽  
Takashi Koretsune ◽  
...  
Keyword(s):  
Technological Innovation ◽  
Essential Role ◽  
Condensed Matter ◽  
Zero Field ◽  
Theoretical Studies ◽  
Planar Hall Effect ◽  
Topological States ◽  
Experimental And Theoretical Studies ◽  
Weyl Fermions

AbstractThe recent discoveries of strikingly large zero-field Hall and Nernst effects in antiferromagnets Mn3X (X = Sn, Ge) have brought the study of magnetic topological states to the forefront of condensed matter research and technological innovation. These effects are considered fingerprints of Weyl nodes residing near the Fermi energy, promoting Mn3X (X = Sn, Ge) as a fascinating platform to explore the elusive magnetic Weyl fermions. In this review, we provide recent updates on the insights drawn from experimental and theoretical studies of Mn3X (X = Sn, Ge) by combining previous reports with our new, comprehensive set of transport measurements of high-quality Mn3Sn and Mn3Ge single crystals. In particular, we report magnetotransport signatures specific to chiral anomalies in Mn3Ge and planar Hall effect in Mn3Sn, which have not yet been found in earlier studies. The results summarized here indicate the essential role of magnetic Weyl fermions in producing the large transverse responses in the absence of magnetization.

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 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.

scholarly journals Insights Into the Mechanism of MCT8 Oligomerization

2020 ◽  
Vol 4 (8) ◽  
Author(s):  
Stefan Groeneweg ◽  
Amanda van den Berge ◽  
Elaine C Lima de Souza ◽  
Marcel E Meima ◽  
Robin P Peeters ◽  
...  
Keyword(s):  
Protein Complexes ◽  
Noncovalent Interactions ◽  
Monocarboxylate Transporter ◽  
Substantial Part ◽  
Extracellular Loop ◽  
Motor Disability ◽  
Lithium Dodecyl Sulfate ◽  
Non Covalent Interactions ◽  
Mct8 Deficiency ◽  
Covalent Interactions

Abstract Mutations in the thyroid hormone transporter monocarboxylate transporter 8 (MCT8) result in MCT8 deficiency, characterized by severe intellectual and motor disability. The MCT8 protein is predicted to have 12 transmembrane domains (TMDs) and is expressed as monomers, homodimers, and homo-oligomers. This study aimed to delineate the mechanism of MCT8 oligomerization. Coimmunoprecipitation studies demonstrated that lithium dodecyl sulfate effectively disrupts MCT8 protein complexes, indicating the involvement of non-covalent interactions. Successive C-terminal truncations of the MCT8 protein altered the oligomerization pattern only if introduced in the N-terminal half of the protein (TMD1-6). The truncation at extracellular loop 1 (E206X) still allowed homodimerization, but completely abrogated homo-oligomerization, whereas both were preserved by the C231X mutant (at TMD2), suggesting that the minimally required oligomerization sites are located proximal of Cys231. However, mutant constructs lacking the intracellular N-terminus or TMD1 and 2 were still capable to form homo-oligomers. Therefore, other domains distal of Cys231 are also likely to be involved in the formation of extensive multidomain interactions. This hypothesis was supported by structural modeling. Despite multiple approaches, MCT8 oligomerization could not be fully abrogated unless a substantial part of the protein was removed, precluding detailed studies into its functional role. Together, our findings suggest that MCT8 oligomerization involves extensive noncovalent interactions between the N-terminal halves of MCT8 proteins. Most mutations identified in patients with MCT8 deficiency have only minor effects on MCT8 oligomerization and, thus, impaired oligomerization does not appear to be an important pathogenic mechanism.

Role of Sn promoter in Ni/Al2O3 catalyst for the deoxygenation of stearic acid and coke formation: experimental and theoretical studies

2019 ◽  
Vol 9 (13) ◽  
pp. 3361-3372 ◽  
Author(s):  
Promporn Reangchim ◽  
Tinnakorn Saelee ◽  
Vorranutch Itthibenchapong ◽  
Anchalee Junkaew ◽  
Narong Chanlek ◽  
...  
Keyword(s):  
Stearic Acid ◽  
Coke Formation ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies ◽  
Al2o3 Catalyst

The effect of Sn promoter on a Ni/γ-Al2O3 catalyst towards the deoxygenation of stearic acid has been investigated.

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.

scholarly journals New Zn(II) complexes with N2S2 Schiff base ligands. Experimental and theoretical studies of the role of Zn(II) in disulfide thiolate-exchange

Polyhedron ◽  
2014 ◽  
Vol 71 ◽  
pp. 1-7 ◽  
Author(s):  
Mehdi Amirnasr ◽  
Maryam Bagheri ◽  
Hossein Farrokhpour ◽  
Kurt Joβ Schenk ◽  
Kurt Mereiter ◽  
...  
Keyword(s):  
Schiff Base ◽  
Theoretical Studies ◽  
Schiff Base Ligands ◽  
Experimental And Theoretical Studies ◽  
Role Of Zn
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