Selective hydrogenation of cinnamaldehyde catalyzed by Co-doped Pt clusters: a density functional theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (91) ◽  
pp. 88277-88286 ◽  
Author(s):  
Laicai Li ◽  
Wei Wei ◽  
Wei Wang ◽  
Xiaolan Wang ◽  
Lin Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Selective Hydrogenation ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Co Doped

The reaction mechanism of the selective hydrogenation of cinnamaldehyde catalyzed by pure Pt clusters and Co-doped Pt clusters was studied by the density functional theory.

Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

2019 ◽  
Vol 43 (48) ◽  
pp. 19308-19317 ◽  
Author(s):  
Zhao Liang ◽  
Chao Liu ◽  
Mingwei Chen ◽  
Xiaopeng Qi ◽  
Pramod Kumar U. ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Doped Graphene ◽  
Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

scholarly journals Theoretical study on the reaction mechanism of “ligandless” Ni-catalyzed hydrodesulfurization of aryl sulfide

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51475-51484 ◽  
Author(s):  
Sheng Fang ◽  
Meiyan Wang ◽  
Jingjing Liu ◽  
Bingwen Li ◽  
Jing-yao Liu
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Competitive Reaction ◽  
Functional Theory ◽  
Aryl Sulfide

The reaction mechanism of Ni(COD)2 catalyzed hydrodesulfurization of aryl sulfide PhSMe with HSiMe3 has been predicted to have two competitive reaction pathways, with or without PhSMe spectator ligand, by using density functional theory methods.

A theoretical study of α- and β-d-glucopyranose conformations by the density functional theory

2006 ◽  
Vol 419 (4-6) ◽  
pp. 326-332 ◽  
Author(s):  
Nobuaki Miura ◽  
Tohru Taniguchi ◽  
Kenji Monde ◽  
Shin-Ichiro Nishimura
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory

Theoretical study on the reaction mechanism and selectivity of acetylene semi-hydrogenation on Ni–Sn intermetallic catalysts

2019 ◽  
Vol 21 (3) ◽  
pp. 1384-1392 ◽  
Author(s):  
De-Ming Rao ◽  
Tao Sun ◽  
Yu-Sen Yang ◽  
Pan Yin ◽  
Min Pu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrogenation ◽  
Ethylene Selectivity ◽  
Geometric Effects

A density functional theory study has been carried out to investigate the mechanism of acetylene hydrogenation on six surfaces of Ni–Sn IMCs, and the geometric effects towards ethylene selectivity was revealed.

scholarly journals What Differs on the Enzymatic Acetylation Mechanisms for Arylamines and Arylhydrazines Substrates? A Theoretical Study

2009 ◽  
Vol 2009 ◽  
pp. 1-5
Author(s):  
Qing-An Qiao ◽  
Xiao-Min Sun ◽  
Jie Jing ◽  
Xin Chen ◽  
Hua-Yang Wang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Transition States ◽  
Ring Structure ◽  
Membered Ring ◽  
Functional Theory ◽  
Lone Pairs ◽  
The Density Functional Theory

The acetylation mechanisms of several selected typical substrates from experiments, including arylamines and arylhydrazines, are investigated with the density functional theory in this paper. The results indicate that all the transition states are characterized by a four-membered ring structure, and hydralazine (HDZ) is the most potent substrate. The bioactivity for all the compounds is increased in a sequence ofPABA≈4-AS<4-MA<5-AS≈INH<HDZ. The conjunction effect and the delocalization of the lone pairs of N atom play a key role in the reaction. All the results are consistent with the experimental data.

Theoretical study of NHC-catalyzed C-S bond cleavage and reconstruction reaction: Mechanism, stereoselectivity, and role of catalyst

2021 ◽  
Author(s):  
Yang Wang ◽  
Yue Liu ◽  
Kaili Gong ◽  
Han Zhang ◽  
Yu Lan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Bond Cleavage ◽  
Functional Theory

A theoretical study of the mechanism of the N-heterocyclic carbene (NHC)-catalyzed C-S bond cleavage and reconstruction reaction of unsaturated thioesters was conducted using density functional theory (DFT). The origin of...

The Bimetallic and the Anchoring Group Effects on both the Optical and Charge Transport Properties of Hexaphyrin Amethyrin

2021 ◽  
Author(s):  
Merlys Borges-Martínez ◽  
Nicolás Montenegro-Pohlhammer ◽  
Gloria Cardenas-Jiron
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Anchoring Group ◽  
Group Effects

In the present work, we performed a theoretical study at the density functional theory (DFT) level of both the optical and the charge transport properties in a series of molecular...

scholarly journals Thyroxine: A Theoretical Study of the Vibrational and Electronic Properties

2020 ◽  
Vol 3 (1) ◽  
pp. 31-40
Author(s):  
Ricardo V. K. Rizzon ◽  
Zélia M. da Costa Ludwig ◽  
Ricardo V. K. Rizzon ◽  
Lucas Modesto da Costa ◽  
Valdemir Ludwig
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Minimum Energy ◽  
Functional Theory ◽  
Structures And Properties ◽  
The Density Functional Theory ◽  
Infra Red ◽  
Simulation Results

Through this work, we systematically studied the structural, vibrational and electronic properties of the fundamental state of the isolated thyroxine(3,5,3’,5-tetraiodothyronine). The minimum energy structures and properties were obtained using the Density Functional Theory (DFT). Our simulation results were compared with experimental results, including infra-red and Raman spectroscopy with an emphasis on the properties of iodine atoms. The UV-vis spectrum calculated in this work is the first result of this model for the thyroxine molecule.

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