Theoretical study of the molecular properties and chemical reactivity of (+)-catechin and (−)-epicatechin related to their antioxidant ability

2006 ◽  
Vol 761 (1-3) ◽  
pp. 97-106 ◽  
Author(s):  
Ana María Mendoza-Wilson ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Theoretical Study ◽  
Chemical Reactivity ◽  
Molecular Properties ◽  
Antioxidant Ability

Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

2021 ◽  
Vol 37 (4) ◽  
pp. 805-812
Author(s):  
Ahissandonatien Ehouman ◽  
Adjoumanirodrigue Kouakou ◽  
Fatogoma Diarrassouba ◽  
Hakim Abdel Aziz Ouattara ◽  
Paulin Marius Niamien
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Chemical Reactivity ◽  
Density Functional Theory Method ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
The Density Functional Theory ◽  
The Stability ◽  
Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

scholarly journals Theoretical Study of the Reaction of Formation of Some Free Phosphines by Stereoselective Hydrophosphination through DFT Method

2018 ◽  
pp. 1-10
Author(s):  
Kouadio Valery Bohoussou ◽  
Anoubilé Bénié ◽  
Mamadou Guy-Richard Koné ◽  
N’guessan Yao Silvère Diki ◽  
Kafoumba Bamba ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Chemical Reactivity ◽  
Dft Method ◽  
Trans Form ◽  
Dft Methods ◽  
Activation Barriers ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors ◽  
Theoretical Results ◽  
Cis Isomer

In this work the formation of vinylphosphines was studied through the hydrophosphination reaction. The study aims to rationalize the stereoselectivity of these compounds using quantum DFT methods. This theoretical study of chemical reactivity was conducted at B3LYP/6-311 + G (d, p) level. Global chemical reactivity descriptors, stationary point energies and activation barriers were examined to foretell the relative stability of the stereoisomers formed. The various results obtained have revealed that the addition of arylphosphine to dihalogenoacetylene is stereospecific. The Trans form of vinylphosphines is more stable than the Cis form, when the substituent on phosphorus generates less or no π-conjugations. On the other hand, the Cis isomer is predominant when the aryl radical favors more π-conjugations. The theoretical results obtained are in agreement with the experimental results.

Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid

2005 ◽  
Vol 244 (1-4) ◽  
pp. 195-198 ◽  
Author(s):  
Govindasamy Agalya ◽  
Chen Lv ◽  
Xiaojing Wang ◽  
Michihisa Koyama ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Molecular Properties

Theoretical study on the interaction of CO2 and H2O molecules with metal doped-fluorinated phthalocyanines

2018 ◽  
Vol 42 (5) ◽  
pp. 3465-3472 ◽  
Author(s):  
Agnes Lincy Arokiyanathan ◽  
Senthilkumar Lakshmipathi
Keyword(s):  
Theoretical Study ◽  
Molecular Properties ◽  
Dft Studies ◽  
Metal Doped

This investigation reports the molecular properties of metal (M = Mg, Sc, Cu, Zn) doped-fluorinated phthalocyanines (M-FPcs) and their ability to separate and capture CO2 in the presence of H2O using DFT studies.

Raman spectra of single walled carbon nanotubes at high temperatures: pretreating samples in a nitrogen atmosphere improves their thermal stability in air

2017 ◽  
Vol 19 (10) ◽  
pp. 7215-7227 ◽  
Author(s):  
J. Molina-Duarte ◽  
L. I. Espinosa-Vega ◽  
A. G. Rodríguez ◽  
R. A. Guirado-López
Keyword(s):  
Carbon Nanotubes ◽  
Thermal Stability ◽  
Raman Spectra ◽  
Temperature Interval ◽  
Theoretical Study ◽  
Chemical Reactivity ◽  
Single Walled Carbon Nanotubes ◽  
Nitrogen Atmosphere ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

We present a combined experimental and theoretical study dedicated to analyzing the structural stability and chemical reactivity of single walled carbon nanotubes (SWCNTs) in the presence of air and nitrogen atmospheres in the temperature interval of 300–1000 K.

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