scholarly journals Quantum Chemical Study of Thiaozole derivatives as corrosion inhibitors based on Density Functional Theory

2020 ◽  
pp. 102927
Author(s):  
Burak Tüzün ◽  
Jeetendra Bhawsar
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Corrosion Inhibitors ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Functional Theory

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 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 stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides

2014 ◽  
Vol 2 (32) ◽  
pp. 13143-13158 ◽  
Author(s):  
Michael F. Peintinger ◽  
Michael J. Kratz ◽  
Thomas Bredow
Keyword(s):  
High Pressure ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Functional Theory ◽  
Aluminum Hydroxides ◽  
Hybrid Density Functional ◽  
Alumina Polymorphs ◽  
Structure Properties

The structure, properties and stability of 7 thermodynamically stable, meta-stable and high-pressure Al2O3 polymorphs and the structure and relative stability of 4 Al hydroxides were calculated with periodic hybrid density functional theory and compared with available experimental data.

scholarly journals QUANTUM-CHEMICAL STUDY OF THE MECHANISM OF REACTION OF BENZOELACETHYLENE WITH DISELENOMALONAMIDE

2020 ◽  
Vol 2020 (1) ◽  
pp. 89-90
Author(s):  
Elena Chirkina
Keyword(s):  
Nucleophilic Addition ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Selenium Atom ◽  
Functional Theory ◽  
Mechanism Of Reaction ◽  
Theoretical Mechanism ◽  
Mechanism Of The Reaction

According to the results of a quantum chemical study in the framework of the electron density functional theory using the В3LYP/6-311++G (d, p) method, a theoretical mechanism of the reaction of benzoylacetylene with dyselenomalonamide is proposed. It was shown that the reaction includes the following stages: nucleophilic addition of the selenoamide fragment to the electrondeficient -carbon atom of benzoylacetylene with the formation of ketovinyl selenide and further intramolecular cyclization of the mono-derivative due to nucleophilic addition of the second selenium atom of the selenol group of the reagent via the same -carbon with the formation of a heterocyclic product.

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,...

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