Carbene-Enabled Ether Activation Through the Formation of Oxonium: A Theoretical View

2022 ◽  
Author(s):  
Ya-Nan Wang ◽  
Xinghua Wang ◽  
Shi-Jun Li ◽  
Yu Lan
Keyword(s):  
Dft Calculations ◽  
Theoretical Investigation ◽  
Theoretical View

Here, we report a theoretical investigation of the reactivity and chemoselectivity of carbene-enabled ether activation. The mechanism obtained from DFT calculations revealed that the final products were dependent on 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 =...

scholarly journals Interplay of weak noncovalent interactions in alkoxybenzylidene derivatives of benzohydrazide and acetohydrazide: a combined experimental and theoretical investigation and lipoxygenase inhibition (LOX) studies

CrystEngComm ◽  
2021 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Muneeba Arif ◽  
Hina Andleeb ◽  
Syed Wadood Ali Shah ◽  
Ifzan Arshad ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Schiff Bases ◽  
Theoretical Investigation ◽  
Noncovalent Interactions ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lipoxygenase Inhibition ◽  
Derivatives Of

Three hydrazide-based Schiff bases have been synthesized and characterized by IR, UV-vis and X-ray diffraction methods. A detail analysis of intermolecular interactions has been performed by Hirshfeld surface analysis and DFT calculations.

Theoretical investigation of lead vapor adsorption on kaolinite surfaces with DFT calculations

2015 ◽  
Vol 295 ◽  
pp. 43-54 ◽  
Author(s):  
Xinye Wang ◽  
Yaji Huang ◽  
Zhigang Pan ◽  
Yongxing Wang ◽  
Changqi Liu
Keyword(s):  
Dft Calculations ◽  
Theoretical Investigation ◽  
Vapor Adsorption

Theoretical investigation on the hydrogen evolution reaction mechanism at MoS2 heterostructures: the essential role of the 1T/2H phase interface

2020 ◽  
Vol 10 (2) ◽  
pp. 458-465 ◽  
Author(s):  
Tian Zhang ◽  
Houyu Zhu ◽  
Chen Guo ◽  
Shoufu Cao ◽  
Chi-Man Lawrence Wu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Hydrogen Evolution ◽  
Theoretical Investigation ◽  
Hydrogen Evolution Reaction ◽  
Basal Plane ◽  
Essential Role ◽  
Phase Interface

DFT calculations have been performed to study the HER mechanism at 1T/2H MoS2 heterostructures. The HER activity along the 1T/2H phase interface is comparable with those at the Mo-edge of 2H MoS2 and the basal plane of 1T MoS2.

scholarly journals Anion-Binding-Induced Electrochemical Signal Transduction in Ferrocenylimidazolium: Combined Electrochemical Experimental and Theoretical Investigation

Molecules ◽  
2019 ◽  
Vol 24 (2) ◽  
pp. 238 ◽  
Author(s):  
Tan-Qing Weng ◽  
Yi-Fan Huang ◽  
Lou-Sha Xue ◽  
Jie Cheng ◽  
Shan Jin ◽  
...  
Keyword(s):  
Signal Transduction ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Anion Binding ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Electrochemical Signal ◽  
Experimental And Theoretical Studies

Five ferrocene alkymethylimidazolium cations 1a–1d and 2 with different alkyl spacer lengths were reinvestigated using voltammetry and density functional theory (DFT) calculations. The voltammetric responses of ligand 2 toward various anions are described in detail. An interesting and unprecedented finding from both experimental and theoretical studies is that coupled electron and intramolecular anion (F−) transfer may be present in these molecules. In addition, it was also observed that, in these studied molecules, the electrostatic attraction interaction toward F− would effectively vanish beyond 1 nm, which was previously reported only for cations.

Theoretical view on a linear end-on manganese–dioxygen complex bearing a calix[4]arene ligand

RSC Advances ◽  
2016 ◽  
Vol 6 (85) ◽  
pp. 81517-81526 ◽  
Author(s):  
Xiang-Cui Huang ◽  
Hui-Fang Wang ◽  
Jian-Ping Lang
Keyword(s):  
Dft Calculations ◽  
Solvent Polarity ◽  
Arene Ligands ◽  
Theoretical View ◽  
Arene Ligand ◽  
Size Adjustment

The Mn–O–O angle of mononuclear manganese(iii)-superoxo complexes supported by zwitterionic calix[4]arene ligands can be modulated via solvent polarity perturbations and/or ligand size adjustment as indicated by DFT calculations.

Stability and bonding of the multiply coordinated bimetallic boron cycles: B8M22−, B7NM2and B6C2M2with M = Sc and Ti

RSC Advances ◽  
2016 ◽  
Vol 6 (57) ◽  
pp. 51503-51512 ◽  
Author(s):  
Hung Tan Pham ◽  
Nguyen Minh Tam ◽  
My Phuong Pham-Ho ◽  
Minh Tho Nguyen
Keyword(s):  
Dft Calculations ◽  
Theoretical Investigation ◽  
Boron Clusters

A theoretical investigation of the geometry, stability and aromaticity of boron clusters doped by two Sc and Ti atoms was carried out using DFT calculations.

Ab initio theoretical investigation of beryllium and beryllium hydride nanoparticles and nanocrystals with implications for the corresponding infinite systems

2014 ◽  
Vol 16 (27) ◽  
pp. 14172-14182 ◽  
Author(s):  
Aristides D. Zdetsis ◽  
Michael M. Sigalas ◽  
Emmanuel N. Koukaras
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Infinite Systems

Using judicially chosen DFT calculations for Ben and BenHx nanoparticles we predict correctly the n → ∞ behavior for crystals and polymers.

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