Understanding the stability, bonding nature and chemical reactivity of 3d-substituted heterofullerenes C58TM (TM = Sc–Zn) from DFT studies

RSC Advances ◽  
2014 ◽  
Vol 4 (84) ◽  
pp. 44786-44794 ◽  
Author(s):  
Jiguang Du ◽  
Xiyuan Sun ◽  
Jun Chen ◽  
Gang Jiang
Keyword(s):  
Chemical Reactivity ◽  
Dft Study ◽  
Dft Studies ◽  
The Stability

A systematic DFT study for the stability, bonding nature and reactivity of 3d-substituted heterofullerenes C58TM (TM = Sc–Zn).

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.

Investigation of Thermochemical Hydrogen Production via the Novel Thermo-Mechanical Stabilized Iron Oxide-Zirconia Porous Structure

2013 ◽  
Author(s):  
Ayyoub M. Mehdizadeh ◽  
Kelvin Randhir ◽  
James F. Klausner ◽  
Nicholas AuYeung ◽  
Fotouh Al-Raqom ◽  
...  
Keyword(s):  
Hydrogen Production ◽  
Porous Structure ◽  
Chemical Reactivity ◽  
Thermal Reduction ◽  
The Novel ◽  
Concentrated Solar Energy ◽  
The Matrix ◽  
Unique Method ◽  
Laboratory Scale Reactor ◽  
The Stability

In this study we have developed a unique method for synthesizing very reactive water splitting materials that will remain stable at temperatures as high as 1450 °C to efficiently produce clean hydrogen from concentrated solar energy. The hydrogen production for a laboratory scale reactor using a “Thermo-mechanical Stabilized Porous Structure” (TSPS) is experimentally investigated for oxidation and thermal reduction temperatures of 1200 and 1450 °C, respectively. The stability and reactivity of a 10 g TSPS over many consecutive oxidation and thermal reduction cycles for different particle size ranges has been investigated. The novel thermo-mechanical stabilization exploits sintering and controls the geometry of the matrix of particles inside the structure in a favorable manner so that the chemical reactivity of the structure remains intact. The experimental results demonstrate that this structure yields peak hydrogen production rates of 1–2 cm3/(min.gFe3O4) during the oxidation step at 1200 °C and the 30 minute thermal reduction step at 1450 ° C without noticeable degradation over many consecutive cycles. The hydrogen production rate is one of the highest yet reported in the open literature for thermochemical looping processes using thermal reduction. This novel process has strong potential for developing an enabling technology for efficient and commercially viable solar fuel production.

scholarly journals Chemical reactivity and bioactivity properties of the Phallotoxin family of fungal peptides based on Conceptual Peptidology and DFT study

Heliyon ◽  
2019 ◽  
Vol 5 (8) ◽  
pp. e02335 ◽  
Author(s):  
Norma Flores-Holguín ◽  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Chemical Reactivity ◽  
Dft Study

Precision Estimates in Clinical Chemistry

1967 ◽  
Vol 13 (7) ◽  
pp. 595-607 ◽  
Author(s):  
G N Bowers ◽  
M L Kelley ◽  
R B McComb
Keyword(s):  
Human Serum ◽  
Clinical Chemistry ◽  
Chemical Reactivity ◽  
Reference Sample ◽  
Serum Enzyme ◽  
Electrophoretic Migration ◽  
Alkaline Denaturation ◽  
The Stability ◽  
And Control ◽  
Reference Samples

Abstract The precision of replicate analyses for alkaline phosphataseactivity measured on a survey reference sample was extremely poor. The reference sample's enzyme itself became suspect and was demonstrated to be sensitive to alkaline denaturation-in sharp contrast to the stability of the alkaline phosphatasesfound in human serum. The stability and chemical reactivity of the phosphatases present in this reference sample and in pooled frozen human serum, as well as those found in 4 partially purified nonhuman preparations and 4 commercial serum control materials, were investigated with regard to heat and alkaline denaturation, electrophoretic migration, and inhibition by phosphate, EDTA, and L-pheflylalanine. It was concluded that criteria of stability and chemical reactivity, as well as more detailed information concerning the source of enzymes utilized in reference samples and control materials, are needed. On the basis of these studies, reliance on commercial serum enzyme control materials as an enzyme "standard" cannot be endorsed.

DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

2008 ◽  
Vol 07 (04) ◽  
pp. 505-515
Author(s):  
LIQIN XUE ◽  
GUOCHEN JIA ◽  
ZHENYANG LIN
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Relative Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Studies ◽  
Functional Theory ◽  
Square Planar ◽  
The Stability ◽  
Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

Role of sulfonation in the stability, reactivity, and selectivity of poly(ether imide) used to develop ion exchange membranes: DFT study with application to fuel cells

2014 ◽  
Vol 20 (7) ◽  
Author(s):  
Ernesto López-Chávez ◽  
Yésica A. Peña-Castañeda ◽  
L. César de la Portilla-Maldonado ◽  
Javier Guzmán-Pantoja ◽  
José Manuel Martínez-Magadán ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Ion Exchange ◽  
Dft Study ◽  
Ion Exchange Membranes ◽  
The Stability
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