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 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 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 A GRADIENT-CORRECTED HYBRID HF–DFT STUDY OF STRUCTURE AND VIBRATIONAL SPECTROSCOPIC PROPERTIES OF THE DICHLORODIOXOCHROMIUM(VI) COMPLEX WITH 1,10-PHENANTHROLINE

2017 ◽  
Vol 27 (1-2) ◽  
Author(s):  
Ljupčo Pejov ◽  
Mira Trpkovska ◽  
Bojan Šoptrajanov
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Dft Method ◽  
Chemical Study ◽  
Spectroscopic Properties ◽  
Stationary Points ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Gradient Optimization

A b s t r a c t: In order to get a more exact basis for the band assignments in the case of dichlorodioxochromium(VI) complex with 1,10-phenanthroline (especially regarding the order of appearance of the antisymmetric and symmetric CrO2 stretching bands) a quantum chemical study of this system was carried out. Two levels of theory were employed – the HF/6-31++G(d,p) and the density-functional-theory-based (DFT) method B3–LYP/6- 31++G(d,p). Full geometry optimizations of the title complex were carried out, employing Schlegel's gradient optimization algorithm. Harmonic vibrational analyses of the stationary points located on both potential energy hypersurfaces were subsequently carried out in order to test their character and to compute the harmonic vibrational frequencies of the complex. Predictions of the ab initio and DFT quantum chemical approaches regarding the order of appearance of the antisymmetric and symmetric CrO2 stretching bands in the case of the studied complex were compared to the cases of analogous 2,2'-bipyridine and 2,2'-biquinoline complexes containing the CrO2 group, which were previously studied by us [1–6].

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,...

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.

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