Phenyl Ring Transfer Mechanism of Styrene Selective Oxidation to Phenyl Acetaldehyde on Gold Catalysts from Density Functional Theory (DFT) Studies

2018 ◽  
Vol 123 (3) ◽  
pp. 1710-1719 ◽  
Author(s):  
Xiaomei Zhao ◽  
Pu Wang ◽  
Zhongyun Ma ◽  
Yong Pei
Keyword(s):  
Density Functional Theory ◽  
Selective Oxidation ◽  
Phenyl Ring ◽  
Density Functional ◽  
Gold Catalysts ◽  
Transfer Mechanism ◽  
Dft Studies ◽  
Functional Theory ◽  
Phenyl Acetaldehyde

DFT Studies of Selective Oxidation of Propene on MoO3(010) Surface

2021 ◽  
Author(s):  
Yanhua Lei ◽  
Min Yan
Keyword(s):  
Density Functional Theory ◽  
Acrylic Acid ◽  
Selective Oxidation ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory

Selective oxidation of propene to acrolein and acrylic acid has been applied in industry for many years. In this work, density functional theory plus U (DFT+U) method was performed to...

Experimental and density functional theory (DFT) studies on the interactions of Ru(ii) polypyridyl complexes with the RAN triplex poly(U)˙poly(A)*poly(U)

Metallomics ◽  
2014 ◽  
Vol 6 (11) ◽  
pp. 2148-2156 ◽  
Author(s):  
Hong Zhang ◽  
Xuewen Liu ◽  
Xiaojun He ◽  
Ying Liu ◽  
Lifeng Tan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory ◽  
Polypyridyl Complexes

In this paper, the binding of two Ru(ii) complexes with poly(U)˙poly(A)*poly(U) was studied. Furthermore, the effect of factors on the binding difference is discussed.

Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over Mn(I)-PNP catalyst: A computational study

2021 ◽  
Author(s):  
Shyama Charan Mandal ◽  
Biswarup Pathak
Keyword(s):  
Density Functional Theory ◽  
Co2 Capture ◽  
Density Functional ◽  
Computational Study ◽  
Co2 Hydrogenation ◽  
Dft Studies ◽  
Functional Theory ◽  
Preferential Pathways

CO2 hydrogenation to CH3OH is a crucial conversion for several purposes. Density functional theory (DFT) studies have been performed to explore the mechanistic pathways of newly reported CO2 capture and...

Density functional theory studies of transition metal carbides and nitrides as electrocatalysts

2021 ◽  
Author(s):  
Dong Tian ◽  
Steven R. Denny ◽  
Kongzhai Li ◽  
Hua Wang ◽  
Shyam Kattel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Dft Studies ◽  
Metal Carbides ◽  
Functional Theory ◽  
Future Outlook ◽  
Transition Metal Carbides

This review summarizes density functional theory (DFT) studies of TMCs and TMNs as electrocatalysts. It provides atomistic details of HER, OER, ORR, N2RR and CO2RR and also presents a future outlook in designing TMCs and TMNs based electrocatalysts.

Binuclear O2 activation and hydrogen transfer mechanism for aerobic oxidation of alcohols

2020 ◽  
Vol 10 (7) ◽  
pp. 2183-2192
Author(s):  
Zhiyun Hu ◽  
Hongyu Ge ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Aerobic Oxidation ◽  
Density Functional Theory Calculations ◽  
Transfer Mechanism ◽  
Functional Theory ◽  
O2 Activation ◽  
Oxidation Of Alcohols

Density functional theory calculations reveal a binuclear O2 activation and hydrogen transfer mechanism with spin-crossovers for aerobic oxidation of alcohols.

scholarly journals Theoretical Calculations on the Mechanism of Enantioselective Copper(I)-Catalyzed Addition of Enynes to Ketones

Catalysts ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 359 ◽  
Author(s):  
Hanwei Li ◽  
Mingliang Luo ◽  
Guohong Tao ◽  
Song Qin
Keyword(s):  
Density Functional Theory ◽  
Steric Hindrance ◽  
Phenyl Ring ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Dft Method ◽  
Catalytic Cycle ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Chiral Systems

Computational investigations on the bisphospholanoethane (BPE)-ligated Cu-catalyzed enantioselective addition of enynes to ketones were performed with the density functional theory (DFT) method. Two BPE-mesitylcopper (CuMes) catalysts, BPE-CuMes and (S,S)-Ph-BPE–CuMes, were employed to probe the reaction mechanism with the emphasis on stereoselectivity. The calculations on the BPE-CuMes system indicate that the active metallized enyne intermediate acts as the catalyst for the catalytic cycle. The catalytic cycle involves two steps: (1) ketone addition to the alkene moiety of the metallized enyne; and (2) metallization of the enyne followed by the release of product with the recovery of the active metallized enyne intermediate. The first step accounts for the distribution of the products, and therefore is the stereo-controlling step in chiral systems. In the chiral (S,S)-Ph-BPE–CuMes system, the steric hindrance is vital for the distribution of products and responsible for the stereoselectivity of this reaction. The steric hindrance between the phenyl ring of the two substrates and groups at the chiral centers in the ligand skeleton is identified as the original of the stereoselectivity for the titled reaction.

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