Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

2014 ◽  
Vol 53 (2) ◽  
pp. 451-465 ◽  
Author(s):  
Jorge Ignacio Martínez-Araya
Keyword(s):  
Dual Descriptor ◽  
Fukui Functions ◽  
Local Reactivity ◽  
Reactivity Descriptor

Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor

2008 ◽  
Vol 4 (7) ◽  
pp. 1065-1072 ◽  
Author(s):  
Tim Fievez ◽  
Nick Sablon ◽  
Frank De Proft ◽  
Paul W. Ayers ◽  
Paul Geerlings
Keyword(s):  
Fukui Function ◽  
Dual Descriptor ◽  
Fukui Functions

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.

scholarly journals Study of Reactivity and Molecular Stability by the Density Functional Theory Method on 2,3-Dihydro -1H-Perimidine: Comparative Analysis

2021 ◽  
pp. 29-37
Author(s):  
Tuo Nanou Tiéba ◽  
Soro Doh ◽  
Konate Bibata ◽  
Kodjo Charles Guillaume ◽  
Yapo Ossey Bernard ◽  
...  
Keyword(s):  
Density Functional ◽  
Biological Activities ◽  
Population Analysis ◽  
Density Functional Theory Method ◽  
Energy Difference ◽  
Frontier Orbitals ◽  
Fukui Functions ◽  
Chemistry Research ◽  
Local Reactivity ◽  
Molecular Stability

Numerous studies have been carried out on the structure of 2,3-dihydro-1H-perimidine substituted as compounds with various biological activities. Researchers have found that these compounds exhibit characteristics potentially useful in medicinal chemistry research and have many therapeutic applications. In this work, we carried out a study using descriptors of the conceptual DFT in order to determine the atoms responsible for the chelation of certain metals (zinc, copper, iron ...) in order to propose new stable molecules complexed with these metals. Calculations were performed to determine the local reactivity of substituted 2,3-dihydro-1H-perimidine using Fukui functions by the Natural Population Analysis method. Overall parameters were also determined to predict the relative stability and reactivity of substituted 2,3-dihydro-1H-perimidine. This work was carried out at the calculation level B3LYP / 6-311G (d, p). Compound 2 with an energy difference from the frontier orbitals of ΔEgap = 4.031 eV is the most polarizable. Also, the study of frontier orbitals locates HOMO on the function of substituted 2,3-dihydro-1H-perimidine. Analysis of local reactivity indices as well as of the dual descriptor revealed that nitrogen N17 and N19 are the most favorable sites for electrophilic attack.

The dual descriptor to measure local reactivity on Buckminster fullerenes: an analysis within the framework of conceptual DFT

2010 ◽  
Vol 16 (12) ◽  
pp. 1825-1832 ◽  
Author(s):  
Jorge Ignacio Martínez ◽  
José Luis Moncada ◽  
José Miguel Larenas
Keyword(s):  
Conceptual Dft ◽  
Dual Descriptor ◽  
Local Reactivity

Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function

2017 ◽  
Vol 38 (8) ◽  
pp. 481-488 ◽  
Author(s):  
Ricardo Pino-Rios ◽  
Osvaldo Yañez ◽  
Diego Inostroza ◽  
Lina Ruiz ◽  
Carlos Cardenas ◽  
...  
Keyword(s):  
Topological Analysis ◽  
Fukui Function ◽  
Local Reactivity ◽  
Reactivity Descriptor

scholarly journals A DFT study of the chemical reactivity of thiobencarb and its oxidized derivatives in aqueous phase

2018 ◽  
Vol 83 (9) ◽  
pp. 981-993
Author(s):  
Luis Mendoza-Huizar
Keyword(s):  
Free Radical ◽  
Aromatic Ring ◽  
Aqueous Phase ◽  
Chemical Reactivity ◽  
Dft Study ◽  
Fukui Functions ◽  
Local Reactivity ◽  
Reactive Zone ◽  
Global And Local ◽  
Condensed Fukui Functions

In the present work, the global and local reactivity of S-(4-chlorobenzyl)- N,N-diethylthiocarbamate (TB) and its oxidized derivatives (sulfone (TBSu) and sulfoxide (TBS) were analyzed. In addition, the chemical reactivities of the dechlorinated forms of TB (DTB), TBSu (DTBSu) and TBS (DTBS) were studied. The calculations were performed at the wB97XD/6- -311++G(2d,2p) level of theory in the aqueous phase. The condensed Fukui functions indicated that for TB and DTB, the most preferred sites for donating electron in a reaction are located on the S and N atoms, while the most reactive sites for accepting electrons are associated with the aromatic ring (AR). For TBS and DTBS, the more reactive sites are located on AR, S and AR for nucleophilic, electrophilic and free radical attacks, respectively. In the case of TBSu and DTBSu, the results showed AR to be the more reactive zone for the three kinds of attacks. These last results suggest that cleavage of the C?S bond in TB, TBS and their dechlorinated forms is favored by electrophilic attacks. Additionally, the obtained results suggest that in TB, it is plausible that the cleavage of the C?N is favored on attack of this molecule by electrophiles.

Orbital-Weighted Dual Descriptor for the Study of Local Reactivity of Systems with (Quasi-) Degenerate States

2019 ◽  
Vol 123 (49) ◽  
pp. 10556-10562 ◽  
Author(s):  
Ricardo Pino-Rios ◽  
Diego Inostroza ◽  
Gloria Cárdenas-Jirón ◽  
William Tiznado
Keyword(s):  
Dual Descriptor ◽  
Local Reactivity ◽  
Degenerate States
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