Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model

2021 ◽  
Author(s):  
R. D. Moulandou-Koumba ◽  
M. Y. Doggui ◽  
S. N’Sikabaka ◽  
J.-M. Ouamba ◽  
Y. Arfaoui ◽  
...  
Keyword(s):  
Reactivity Descriptor

CH3•-Generating Capability as a Reactivity Descriptor for Metal Oxides in Oxidative Coupling of Methane

ACS Catalysis ◽  
2021 ◽  
pp. 14651-14659
Author(s):  
Qiuyue Zhou ◽  
Zhi-Qiang Wang ◽  
Zhinian Li ◽  
Junxing Wang ◽  
Minggao Xu ◽  
...  
Keyword(s):  
Metal Oxides ◽  
Oxidative Coupling ◽  
Oxidative Coupling Of Methane ◽  
Reactivity Descriptor

scholarly journals Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory

2019 ◽  
Vol 32 (2) ◽  
pp. 401-407
Author(s):  
M. Dinesh Kumar ◽  
P. Rajesh ◽  
R. Priya Dharsini ◽  
M. Ezhil Inban
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Molecular Geometry ◽  
Basis Set ◽  
Functional Theory ◽  
B3lyp Method ◽  
Reactivity Descriptor ◽  
Homo Lumo ◽  
Optimized Geometries

The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. Global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The chemical reactivity sites of compounds were predicted by mapping molecular electrostatic potential (MEP) surface over optimized geometries and comparing these with MEP map generated over crystal structures. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (μ), polarizability (α) and hyperpolarizability (β) by using density functional theory.

Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r)

2008 ◽  
Vol 10 (48) ◽  
pp. 7239 ◽  
Author(s):  
Christophe Morell ◽  
Paul W. Ayers ◽  
André Grand ◽  
Soledad Gutiérrez-Oliva ◽  
Alejandro Toro-Labbé
Keyword(s):  
Diels Alder ◽  
Dual Reactivity ◽  
Reactivity Descriptor

Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges

2015 ◽  
Vol 17 (44) ◽  
pp. 29764-29775 ◽  
Author(s):  
Jorge Ignacio Martínez-Araya ◽  
André Grand ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Electric Charge ◽  
Density Functional ◽  
Catalytic Site ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Local Reactivity ◽  
Spin Polarized ◽  
Reactivity Descriptor

The Spin-Polarized Conceptual Density Functional Theory (SP-CDFT) provides a local reactivity descriptor that after being assessed on the catalytic site (Fe) tends to be proportional to catalytic activity in a better way than the net electric charge computed on the same site. For this aim three 2,6-bis(imino)pyridil iron(iii) cationic catalysts, used for the polymerization of ethylene, were studied.

Sign in / Sign up

Export Citation Format

Share Document