Conformation-Dependent Antioxidant Properties of β-Carotene

2021 ◽  
Author(s):  
Sandhiya Lakshmanan ◽  
Hendrik Zipse
Keyword(s):  
Antioxidant Capacity ◽  
Quantum Chemical ◽  
Antioxidant Properties ◽  
Oxidation Reactions ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Β Carotene

The antioxidant capacity of β-carotene has been studied in terms of H-atom abstraction reactions using quantum chemical methods. These oxidation reactions are studied for the all-trans as well as 15,15'-cis...

scholarly journals Quantum-chemical study of activation of yellow phosphorus by copper(II) chloride

2016 ◽  
pp. 4-9
Author(s):  
Akyl Tulegenov ◽  
Dina Akbayeva
Keyword(s):  
Transition Metal Complexes ◽  
Quantum Chemical ◽  
Catalytic Properties ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Oxidation Reactions ◽  
Chemical Methods ◽  
Yellow Phosphorus ◽  
Quantum Chemical Methods ◽  
Molecular Cations

Catalytic properties of Cu2+ ions in oxidation reactions of P4 were investigated in present work using quantum-chemical methods. The geometric structures of several transition metal complexes were determined. The oxidation of P4 molecules in reactions with alkane hydroxide compounds by means of interaction with Cu2+ ions is substantiated based on comparative analysis of energies. The mechanism of activation of P4 molecular cations is studied. The possibility of occurrence of the reaction is shown based on thermodynamic parameters.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

Reactions between microhydrated superoxide anions and formic acid

2017 ◽  
Vol 19 (34) ◽  
pp. 23176-23186 ◽  
Author(s):  
Mauritz Johan Ryding ◽  
Israel Fernández ◽  
Einar Uggerud
Keyword(s):  
Formic Acid ◽  
Quantum Chemical ◽  
Superoxide Anion ◽  
Water Clusters ◽  
Superoxide Anions ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Reactions between water clusters containing the superoxide anion, O2˙−(H2O)n (n = 0–4), and formic acid, HCO2H, were studied experimentally in vacuo and modelled using quantum chemical methods.

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