scholarly journals A quantum chemical study of the ω-transaminase reaction mechanism

2015 ◽  
Vol 13 (31) ◽  
pp. 8453-8464 ◽  
Author(s):  
Karim Engelmark Cassimjee ◽  
Bianca Manta ◽  
Fahmi Himo
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Density Functional Theory Calculations ◽  
Chemical Study ◽  
Chromobacterium Violaceum ◽  
Functional Theory

The detailed half-transamination mechanism of Chromobacterium violaceum ω-transaminase is investigated by means of density functional theory calculations.

Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations

2017 ◽  
Vol 19 (6) ◽  
pp. 4179-4189 ◽  
Author(s):  
Diego Cortés-Arriagada ◽  
Nery Villegas-Escobar ◽  
Sebastián Miranda-Rojas ◽  
Alejandro Toro-Labbé
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Density Functional Theory Calculations ◽  
Chemical Study ◽  
Functional Theory ◽  
Desorption Process ◽  
Doped Graphene ◽  
Adsorption Desorption

A quantum chemical study was developed to show the adsorption and sensing ability of iron embedded graphene towards formaldehyde.

scholarly journals QUANTUM-CHEMICAL STUDY OF THE MECHANISM OF REACTION OF DIFORMYLHYDRAZINE WITH p-AMINOPHENOL

2021 ◽  
Vol 1 (1) ◽  
pp. 86-87
Author(s):  
Elena Chirkina
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Functional Theory ◽  
Mechanism Of Reaction ◽  
Theoretical Mechanism

Based on the results of a quantum chemical study within the framework of the elec tron density functional theory by the B3LYP/6-311++G(d, p) method, a theoretical mechanism for the reaction of diformylhydrazine with p-aminophenol is proposed

scholarly journals Exploring the Antioxidant Activity of Thiaflavan Compounds: a Quantum Chemical Study

2021 ◽  
Author(s):  
Douniazed Hannachi ◽  
Nour El Houda Amrane ◽  
Lynda Merzoud ◽  
Henry Chermette
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Quantum Chemical Study ◽  
Density Functional Theory Calculations ◽  
Chemical Study ◽  
Bond Dissociation Enthalpy ◽  
Functional Theory ◽  
Dissociation Enthalpy ◽  
B3lyp Level

Density functional theory calculations at B3LYP level are performed to theoretically investigate the antioxidant properties of 30 thiaflavan compounds. The main theoretical parameters, such as bond dissociation enthalpy, ionization potential,...

Umbrella inversion and structure of phosphorus-containing compounds: A quantum chemical study

2018 ◽  
Vol 17 (07) ◽  
pp. 1850042 ◽  
Author(s):  
Jamelah S. Al-Otaibi ◽  
Tarek M. El Gogary ◽  
Safinaz H. El-Demerdash
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Life Time ◽  
Density Functional Theory Calculations ◽  
Chemical Study ◽  
Inversion Barrier ◽  
Functional Theory ◽  
Phosphorus Containing ◽  
And Inversion

Ab initio and density functional theory calculations were used to determine structure and inversion barrier at phosphorous (III) for open and cyclic phosphorus-containing compounds. Structures of the investigated systems were compared with the available experimental data. Effects of ring size on the P-inversion barriers in these molecules have been discussed. The largest/smallest inversion barrier was reported for phosphocyclopropene/trivinylphosphine (85.1/21.0 kcal/mol). Inversion rate and half-life time were computed.

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.

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