Theoretical Study of the Reactivity of Ketene with Free Radicals

1998 ◽  
Vol 63 (26) ◽  
pp. 9690-9697 ◽  
Author(s):  
Kuangsen Sung ◽  
Thomas T. Tidwell
Keyword(s):  
Free Radicals ◽  
Theoretical Study

Site reactivity in the free radicals induced damage to leucine residues: a theoretical study

2015 ◽  
Vol 17 (7) ◽  
pp. 4970-4976 ◽  
Author(s):  
M. E. Medina ◽  
A. Galano ◽  
J. R. Alvarez-Idaboy
Keyword(s):  
Free Radicals ◽  
Theoretical Study ◽  
Kinetically Controlled ◽  
Hydrophobic Media

The reactions of leucine with free radicals are kinetically controlled and are faster in hydrophilic than in hydrophobic media.

scholarly journals Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals

2017 ◽  
Vol 2017 ◽  
pp. 1-5
Author(s):  
Maximiliano Martínez-Cifuentes ◽  
Boris Weiss-López ◽  
Ramiro Araya-Maturana
Keyword(s):  
Free Radicals ◽  
Hydrogen Atom ◽  
Gas Phase ◽  
Theoretical Study ◽  
Computational Study ◽  
Bond Dissociation Enthalpy ◽  
Radical Species ◽  
Anticancer Compounds ◽  
Dissociation Enthalpy ◽  
Polarizable Continuum

The mandatory presence of a chlorine atom on the aromatic ring of 6-hydroxy-3-formyl angular chromones, on the respiration inhibition of mammary carcinoma mouse, is explained through a computational study of these compounds. This study analyzes the reactivity of the neutral molecules and their free radicals, in gas phase and with water solvation, incorporated by the polarizable continuum medium (PCM) approach. Electrophilic reactivities were evaluated using Fukui (f+) and Parr (P+) functions. The stabilities of radical species formed by the abstraction of a hydrogen atom from the O-H bond were evaluated by bond dissociation enthalpy (BDE) and spin density (SD) calculations. This study has potential implications for the design of chromone analogues as anticancer compounds.

scholarly journals A Theoretical Study of Chemical Reactivity of Tartrazine Through DFT Reactivity Descriptors

2017 ◽  
Vol 58 (4) ◽  
Author(s):  
Luis Humberto Mendoza Huizar
Keyword(s):  
Free Radicals ◽  
Theoretical Study ◽  
Chemical Reactivity ◽  
Nucleophilic Attack ◽  
Initial Attack ◽  
Reactivity Descriptors ◽  
Pcm Model ◽  
Total Energies ◽  
Global And Local ◽  
Global Reactivity Descriptors

<p>In this work we have calculated global and local DFT reactivity descriptors for tartrazine at B3LYP/6-311++G (2d,2p) level. Global reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and total energies were calculated to evaluate the tartrazine reactivity in aqueous and gas conditions. Local reactivity was evaluated through the Fukui function. The influence of the solvent was taken into account with the PCM model. The results indicate that the solvation process modifies the reactivity descriptors values. From our results, it was found that an electrophilic attack allows a direct cleavage of the N=N bond. If a nucleophilic attack is considered as initial attack, it is necessary a second attack by free radicals or electrophiles to cleave the N=N bond. In the case of an initial attack by free radicals, tartrazine requires a subsequent nucleophilic attack to cleave the N=N bond.</p>

New Free Radicals to Measure Antiradical Capacity: A Theoretical Study

2014 ◽  
Vol 118 (34) ◽  
pp. 10092-10100 ◽  
Author(s):  
Jorge Rafael León-Carmona ◽  
Ana Martínez ◽  
Annia Galano
Keyword(s):  
Free Radicals ◽  
Theoretical Study

scholarly journals Theoretical Study of the Reactivity and Selectivity of Various Free Radicals with Cysteine Residues

ACS Omega ◽  
2018 ◽  
Vol 3 (12) ◽  
pp. 16519-16528 ◽  
Author(s):  
Antonio Romero-Silva ◽  
Nelaine Mora-Diez ◽  
J. Raul Alvarez-Idaboy
Keyword(s):  
Free Radicals ◽  
Theoretical Study ◽  
Cysteine Residues

Functionalization of carbon nanocones by free radicals: A theoretical study

2007 ◽  
Vol 444 (4-6) ◽  
pp. 314-318 ◽  
Author(s):  
Bartosz Trzaskowski ◽  
Abraham F. Jalbout ◽  
Ludwik Adamowicz
Keyword(s):  
Free Radicals ◽  
Theoretical Study ◽  
Carbon Nanocones
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