Computational study on the reactivity of imidazolium-functionalized manganese bipyridyl tricarbonyl electrocatalysts [Mn[bpyMe(Im-R)](CO)3Br]+ (R = Me, Me2 and Me4) for CO2-to-CO conversion over H2 formation

2021 ◽  
Author(s):  
Xiaohui Li ◽  
Julien A. Panetier
Keyword(s):  
Dft Calculations ◽  
Computational Study ◽  
Co Conversion ◽  
H2 Formation

DFT calculations are employed to investigate the selectivity of imidazolium-functionalized manganese electrocatalysts for CO2 reduction over H2 formation, and the role of the substituents on the imidazolium moiety during catalysis.

scholarly journals The Activating Effect of Strong Acid for Pd-Catalyzed Directed C–H Activation by Concerted Metalation-Deprotonation Mechanism

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4083
Author(s):  
Heming Jiang ◽  
Tian-Yu Sun
Keyword(s):  
Activation Energy ◽  
Dft Calculations ◽  
Energy Barrier ◽  
Computational Study ◽  
Strong Acid ◽  
Activation Energy Barrier ◽  
Pd Catalysts ◽  
Acid Ligand ◽  
Strong Acids

A computational study on the origin of the activating effect for Pd-catalyzed directed C–H activation by the concerted metalation-deprotonation (CMD) mechanism is conducted. DFT calculations indicate that strong acids can make Pd catalysts coordinate with directing groups (DGs) of the substrates more strongly and lower the C–H activation energy barrier. For the CMD mechanism, the electrophilicity of the Pd center and the basicity of the corresponding acid ligand for deprotonating the C–H bond are vital to the overall C–H activation energy barrier. Furthermore, this rule might disclose the role of some additives for C–H activation.

The role of non-covalent interaction for the adsorption of CO2 and hydrocarbons with per-hydroxylated pillar[6]arene: a computational study

2017 ◽  
Vol 41 (20) ◽  
pp. 12044-12051 ◽  
Author(s):  
Debashis Sahu ◽  
Kalyanashis Jana ◽  
Bishwajit Ganguly
Keyword(s):  
Dft Calculations ◽  
Gas Phase ◽  
Systematic Study ◽  
Computational Study ◽  
Covalent Interaction ◽  
Adsorption Of Co2

A systematic study has been performed with DFT calculations for the physisorption of CO2, CH4, and n-butane gases by pillar[6]arene (PA[6]) in gas phase.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

scholarly journals Antioxidant Properties of Ergosterol and Its Role in Yeast Resistance to Oxidation

Antioxidants ◽  
2021 ◽  
Vol 10 (7) ◽  
pp. 1024
Author(s):  
Sebastien Dupont ◽  
Paul Fleurat-Lessard ◽  
Richtier Gonçalves Cruz ◽  
Céline Lafarge ◽  
Cédric Grangeteau ◽  
...  
Keyword(s):  
Computational Study ◽  
Antioxidant Properties ◽  
Beneficial Effects ◽  
Tert Butyl Hydroperoxide ◽  
Resistance To Oxidation ◽  
Specific Accumulation ◽  
The Subject

Although the functions and structural roles of sterols have been the subject of numerous studies, the reasons for the diversity of sterols in the different eukaryotic kingdoms remain unclear. It is thought that the specificity of sterols is linked to unidentified supplementary functions that could enable organisms to be better adapted to their environment. Ergosterol is accumulated by late branching fungi that encounter oxidative perturbations in their interfacial habitats. Here, we investigated the antioxidant properties of ergosterol using in vivo, in vitro, and in silico approaches. The results showed that ergosterol is involved in yeast resistance to tert-butyl hydroperoxide and protects lipids against oxidation in liposomes. A computational study based on quantum chemistry revealed that this protection could be related to its antioxidant properties operating through an electron transfer followed by a proton transfer mechanism. This study demonstrates the antioxidant role of ergosterol and proposes knowledge elements to explain the specific accumulation of this sterol in late branching fungi. Ergosterol, as a natural antioxidant molecule, could also play a role in the incompletely understood beneficial effects of some mushrooms on health.

scholarly journals The role of hypervalent iodine(iii) reagents in promoting alkoxylation of unactivated C(sp3)–H bonds catalyzed by palladium(ii) complexes

2021 ◽  
Author(s):  
Payam Abdolalian ◽  
Samaneh K. Tizhoush ◽  
Kaveh Farshadfar ◽  
Alireza Ariafard
Keyword(s):  
Dft Calculations ◽  
Oxidative Addition ◽  
Hypervalent Iodine

This work uses DFT calculations to explore Pd(ii)-catalysed iodine(iii)-mediated alkoxylation of unactivated C(sp3)–H bonds and reveals how important the isomerization is in triggering the oxidative addition of ArIX2 to Pd(ii).

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...

Dual role of silver in a fluorogenic N-squaraine probe based on Ag(I)-π interactions

2021 ◽  
Author(s):  
Manel Vega ◽  
Salvador Blasco ◽  
Enrique García-España ◽  
Bartolome Soberats ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Experimental Evidence ◽  
Dual Role ◽  
Π Interactions ◽  
Turn On

In the presence of Ag(I), the monoanion of a cyano-N-squaraine (I) generates an intense fluorescent turn-on response. Experimental evidence and DFT calculations reveal a sequence of deprotonation-coordination events in which...

3D simulations of warm and hot Jupiter atmospheres: the role of 3D mixing in shaping CH4-to-CO conversion pathways

2021 ◽  
Author(s):  
Maria Zamyatina ◽  
Eric Hebrard ◽  
Nathan Mayne ◽  
Benjamin Drummond
Keyword(s):  
Chemical Structure ◽  
Three Dimensional ◽  
Chemical Species ◽  
Radiation Chemistry ◽  
3D Simulations ◽  
Horizontal Advection ◽  
Co Conversion ◽  
Area Of Influence ◽  
Different Parts

<p>We present results from a set of cloud-free simulations of exoplanet atmospheres using a coupled three-dimensional (3D) hydrodynamics-radiation-chemistry model. We report in particular our investigation of the thermodynamic and chemical structure of the atmospheres of HAT-P-11b and WASP-17b and their comparison with the results for the atmospheres of HD 189733b and HD 209458b presented in Drummond et al. (2020). We found that the abundances of chemical species from simulations with interactive chemistry depart from their respective abundances computed at local chemical equilibrium, especially at higher latitudes. To understand this departure, we analysed the CH<sub>4</sub>-to-CO conversion pathways within the Venot et al. (2019) reduced chemical network used in our model using a chemical network analysis. We found that at steady state nine CH<sub>4</sub>-to-CO conversion pathways manifest in our 3D simulations with interactive chemistry, with different pathways dominating different parts of the atmosphere and their area of influence being determined by the vertical and horizontal advection and shifting between planets.</p>

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