Stabilizing Role of Halide Ions in Endohedral [20]Silafulleranes: Insights from DFT Calculations toward Silicon Nanocages

2018 ◽  
Vol 122 (23) ◽  
pp. 12551-12558 ◽  
Author(s):  
Miguel Ponce-Vargas ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Dft Calculations ◽  
Halide Ions

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 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.

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 role of halide ions on the electrochemical behaviour of iron in alkali solutions

2008 ◽  
Vol 254 (8) ◽  
pp. 2325-2330
Author(s):  
S. Nathira Begum ◽  
V.S. Muralidharan ◽  
C. Ahmed Basha
Keyword(s):  
Electrochemical Behaviour ◽  
Halide Ions ◽  
Alkali Solutions

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...

Key Role of π–π Complex in Diary Cross-Coupling between Aryldiazonium Salts and Arylboronic Acids using Photosensitizer-Free Gold/Photoredox Catalysis

2021 ◽  
Author(s):  
Yanhong Liu ◽  
Rong-Xiu Zhu ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Dft Calculations ◽  
Visible Light ◽  
Cross Coupling ◽  
Photoredox Catalysis ◽  
Arylboronic Acids ◽  
Type Complex ◽  
Free Gold ◽  
Π Complex ◽  
Td Dft

DFT and TD-DFT calculations were performed to better understand the photosensitizer-free visible-light-mediated Au-catalyzed cross-couplings between aryldiazonium salts and arylboronic acids. The π–π type complex between the aryldiazonium salt and the...

Role of Quantum-size Effects on the Dehydrogenation of CH4 on 3d TMn Clusters: DFT Calculations Combined with Data Mining

2022 ◽  
Author(s):  
Karla Furtado Andriani ◽  
Priscilla Felício Sousa ◽  
Felipe Orlando Morais ◽  
Juarez L. F. Da Silva
Keyword(s):  
Data Mining ◽  
Transition Metal ◽  
Dft Calculations ◽  
Theoretical Investigation ◽  
Size Effects ◽  
Metal Clusters ◽  
Quantum Size Effects ◽  
Transition Metal Clusters ◽  
Quantum Size

In this work, we report a theoretical investigation of the role of quantum-size effects (QSE) on the dehydrogenation of methane (CH4) on 3d transition-metal clusters, TMn , where TM =...

Ruthenium-based catalysts for water oxidation: the key role of carboxyl groups as proton acceptors

2020 ◽  
Vol 22 (9) ◽  
pp. 5249-5254 ◽  
Author(s):  
Yuting Liu ◽  
Xiaofang Su ◽  
Wei Guan ◽  
Likai Yan
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Oxidation ◽  
Density Functional ◽  
Carboxyl Groups ◽  
Functional Theory

In this work, the mechanism of water oxidation catalyzed by an Ru-based complex [Ru(L)]+ (L = 5,5-chelated 2-carboxy-phen, 2,2′;6′,2′′-terpyridine) was studied by density functional theory (DFT) calculations.

The role of dispersion type metal⋯π interaction in the enantiotropic phase transition of two polymorphs of tris-(thienyl)bismuthine

2017 ◽  
Vol 46 (39) ◽  
pp. 13492-13501 ◽  
Author(s):  
A. M. Preda ◽  
W. B. Schneider ◽  
D. Schaarschmidt ◽  
H. Lang ◽  
L. Mertens ◽  
...  
Keyword(s):  
Phase Transition ◽  
Dft Calculations ◽  
Dispersion Forces ◽  
Model Compounds ◽  
London Dispersion ◽  
London Dispersion Forces

Bi(2-C4H3S)3 shows an enantiotropic phase transition that is dominated by London dispersion forces. DFT calculations on model compounds were carried out in order to investigate the competition between Bi⋯S and Bi⋯π heteroarene interaction.

Ab initio study of the role of iodine in the degradation of CH3NH3PbI3

2017 ◽  
Vol 5 (45) ◽  
pp. 23976-23986 ◽  
Author(s):  
Linghai Zhang ◽  
Patrick H.-L. Sit
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Surface Degradation ◽  
Iodine Excess ◽  
Excess Electrons

DFT calculations were carried out to study the roles of iodine, excess electrons and holes on the MAPbI3 surface degradation.

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