The Mechanism of the Permanganate-Promoted Oxidative Cyclization of 1,5-Dienes - a DFT Study

2007 ◽  
Vol 72 (5-6) ◽  
pp. 715-727 ◽  
Author(s):  
Alexander Poethig ◽  
Thomas Strassner
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Activation Energies ◽  
Oxidative Cyclization ◽  
Dft Study ◽  
Functional Theory ◽  
Permanganate Oxidation ◽  
Concerted Reaction

The mechanism of the permanganate oxidation of 1,5-dienes was investigated by density functional theory calculations (B3LYP/6-311+G*). The experimentally observed (unexpected) products, 2,5-bis(hydroxymethyl) tetrahydrofurans, are formed in a concerted reaction, which explains the observed stereoselectivity of the reaction. Water plays an important role in the reaction mechanism by significantly lowering the activation energies.

scholarly journals Catalyzed Ethanol Chemical Looping Gasification Mechanism on the Perfect and Reduced Fe2O3 Surfaces

Energies ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1663
Author(s):  
Laixing Luo ◽  
Xing Zheng ◽  
Jianye Wang ◽  
Wu Qin ◽  
Xianbin Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Catalytic Decomposition ◽  
Density Functional Theory Calculations ◽  
Chemical Looping ◽  
Functional Theory ◽  
Barrier Energy ◽  
Gasification Technology

Biomass chemical looping gasification (CLG) is a novel gasification technology for hydrogen production, where the oxygen carrier (OC) transfers lattice oxygen to catalytically oxidize fuel into syngas. However, the OC is gradually reduced, showing different reaction activities in the CLG process. Fully understanding the CLG reaction mechanism of fuel molecules on perfect and reduced OC surfaces is necessary, for which the CLG of ethanol using Fe2O3 as the OC was introduced as the probe reaction to perform density functional theory calculations to reveal the decomposition mechanism of ethanol into the synthesis gas (including H2, CH4, ethylene, formaldehyde, acetaldehyde, and CO) on perfect and reduced Fe2O3(001) surfaces. When Fe2O3(001) is reduced to FeO0.375(001), the calculated barrier energy decreases and then increases again, suggesting that the reduction state around FeO(001) favors the catalytic decomposition of ethanol to produce hydrogen, which proves that the degree of reduction has an important effect on the CLG reaction.

Theoretical studies on Rh(iii)-catalyzed regioselective C–H bond cyanation of indole and indoline

2019 ◽  
Vol 48 (1) ◽  
pp. 168-175 ◽  
Author(s):  
Chao Deng ◽  
Yingxin Sun ◽  
Yi Ren ◽  
Weihua Zhang
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Theoretical Studies ◽  
Functional Theory

Density functional theory calculations were carried out to study the reaction mechanism of the Rh(iii)-catalyzed regioselective C–H cyanation of indole and indoline with N-cyano-N-phenyl-para-methylbenzenesulfonamide (NCTS).

scholarly journals CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study

2017 ◽  
Vol 19 (29) ◽  
pp. 19478-19486 ◽  
Author(s):  
Caroline R. Kwawu ◽  
Richard Tia ◽  
Evans Adei ◽  
Nelson Y. Dzade ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Co2 Activation ◽  
Mechanistic Studies ◽  
Functional Theory ◽  
Miller Index ◽  
Iron Metal ◽  
Spin Polarized

We have used spin polarized density functional theory calculations to perform extensive mechanistic studies of CO2 dissociation into CO and O on the clean Fe(100), (110) and (111) surfaces and on the same surfaces coated by a monolayer of nickel.

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

2010 ◽  
Vol 55 (27) ◽  
pp. 7975-7981 ◽  
Author(s):  
Vladimir Tripković ◽  
Egill Skúlason ◽  
Samira Siahrostami ◽  
Jens K. Nørskov ◽  
Jan Rossmeisl
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory

A DFT study on the interaction between 5-fluorouracil and B12N12 nanocluster

RSC Advances ◽  
2016 ◽  
Vol 6 (106) ◽  
pp. 104513-104521 ◽  
Author(s):  
Masoud Bezi Javan ◽  
Alireza Soltani ◽  
Zivar Azmoodeh ◽  
Nafiseh Abdolahi ◽  
Niloofar Gholami
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Enol Form ◽  
Dft Study ◽  
Drug Molecule ◽  
Functional Theory

The most stable interaction of 5-FU drug molecule from its nitrogen head (di-enol form) over B12N12 nano-cage is determined using density functional theory calculations.

Cleavage of an Iron-Silicon Bond by Hexamethylphosphoric Triamide: Synthesis and Characterization of [SiCl3(HMPA)3]+[Fe(CO)4SiCl3]–

2009 ◽  
Vol 64 (11-12) ◽  
pp. 1553-1557 ◽  
Author(s):  
Van An Du ◽  
Stefan O. Baumann ◽  
Gregor N. Stipicic ◽  
Ulrich Schubert
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Synthesis And Characterization ◽  
Hexamethylphosphoric Triamide ◽  
Functional Theory ◽  
Iron Silicon

Addition of excess hexamethylphosphoric triamide (HMPA) to cis-Fe(CO)4(SiCl3)2 led to the exclusive formation of the new complex [SiCl3(HMPA)3]+ [Fe(CO)4SiCl3]− by cleavage of an ironsilicon bond. A reaction mechanism is presented, based on density functional theory calculations

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