Theoretical Study of Octahedral Substitution Effect in Delaminated Pyrophyllite: Physicochemical Properties and Applications

2021 ◽  
Author(s):  
Carla Romina Luna ◽  
Walter Guillermo Reimers ◽  
Marcelo Avena ◽  
Alfredo Juan
Keyword(s):  
Dft Calculations ◽  
Physicochemical Properties ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Substitution Effect ◽  
Isomorphic Substitution ◽  
Octahedral Sheet ◽  
Octahedral Substitution

We have studied, using DFT calculations, some geometrical and electronic properties of delaminated pyrophyllite (D-P) and the corresponding layers that resulted from three isomorphic substitution on the octahedral sheet (Mg2+,...

Theoretical study of DHEA: comparative HF and DFT calculations of the electronic properties of a complex between DHEA and serotonin

2005 ◽  
Vol 12 (2) ◽  
pp. 146-151 ◽  
Author(s):  
Dan A. Lerner ◽  
Josette Weinberg ◽  
Fanica Cimpoesu ◽  
Constantin Balaceanu-Stolnici
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Hf And Dft Calculations

DFT and hybrid-DFT calculations on the electronic properties of vanadate materials: theory meets experiments

2020 ◽  
Vol 44 (27) ◽  
pp. 11602-11607 ◽  
Author(s):  
Romain Schira ◽  
Camille Latouche
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Vanadium Oxides

Herein is presented a theoretical study of the electronic structure and optical properties of six vanadium oxides: Sr2V2O7, Ba2V2O7, Ca2VO4Cl, Sr2VO4Cl, Mg3V2O8 and Zn3V2O8.

scholarly journals Comparative Theoretical Study of Stability, Lypophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs: Ibuprofen, Ketoprofen and Flurbiprofen

2020 ◽  
pp. 51-60
Author(s):  
Assoma Amon Benjamine ◽  
Atse Adepo Jacques ◽  
Kone Soleymane ◽  
Bamba El Hadji Sawaliho
Keyword(s):  
Dft Calculations ◽  
Physicochemical Properties ◽  
Theoretical Study ◽  
Dipole Moments ◽  
Spectroscopic Properties ◽  
Dft Methods ◽  
Gibbs Energies ◽  
Td Dft ◽  
Inflammatory Drugs ◽  
Homo Lumo

A comparative theoretical study of some physicochemical properties of R and S enantiomers of ibuprofen, ketoprofen and flurbiprofen is undertaken in order to understand their reactivity. To do this, DFT and TD-DFT methods at the B3LYP/6-311G(d,p) level theory are used. The partition coefficient determined is 3.72 for ibuprofen, 2.81 for ketoprofen and 4.12. for flurbiprofen. That means that these NSAIDs are characterized by a high lipophilicity. The calculated Gibbs energies show that the R enantiomer is the most stable in the case of ibuprofen and the S enantiomer in the case of ketoprofen and flurbiprofen. The study of acidity shows that S enantiomer of ibuprofen and R enantiomers of ketoprofen and flurbiprofen are the most acidic enantiomers. TD-DFT calculations show that, the absorption maxima (λmax) of ibuprofen and flurbiprofen correspond to the HOMO→LUMO transition. For ketoprofen, these are associated with the transition HOMO→LUMO+1. These results elucidate the reactivity of the investigated NSAIDs and could help to establish a classification their efficacy.

Structural, vibrational and electronic properties of α′-Ga2S3 under compression

2021 ◽  
Author(s):  
S. Gallego-Parra ◽  
R. Vilaplana ◽  
O. Gomis ◽  
E. Lora da Silva ◽  
A. Otero-de-la-Roza ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Low Pressure ◽  
Electron Pairs ◽  
System P ◽  
Pressure Phase

We report a joint experimental and theoretical study of the low-pressure phase of α′-Ga2S3 under compression. The structural, vibrational, topological and electronic properties have been evaluated to reveal the relevance of the vacancy channels and the single and double lone electron pairs in the pressure behaviour of this system.

Physicochemical properties of geopolymer composites with DFT calculations of in-situ reduction of graphene oxide

2021 ◽  
Author(s):  
Amun Amri ◽  
Ahmad Ainun Najib ◽  
Monita Olivia ◽  
Mohammednoor Altarawneh ◽  
Aman Syam ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Dft Calculations ◽  
Physicochemical Properties ◽  
In Situ Reduction ◽  
Geopolymer Composites
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