Title :

Thermochemical and kinetic studies of H-abstraction reaction of benzofurans and benzodioxins by H-atoms

Author(s) :

Lizardo Huerta, Juan Carlos [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Taamali, Sonia [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
Sood, Kanika [Auteur]
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
Gasnot, Laurent [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
LOUIS, Florent [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
El Bakali, Abderrahman [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
Tran, Luc-Sy [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]

Journal title :

Computational and Theoretical Chemistry

Abbreviated title :

Computational and Theoretical Chemistry

Volume number :

1209

Pages :

113589

Publisher :

Elsevier BV

Publication date :

2022-03

ISSN :

2210-271X

English keyword(s) :

Hydrogen abstraction
OPAHs
UCCSD(T)-F12/CBS
Combustion
Kinetics

HAL domain(s) :

Sciences de l'ingénieur [physics]
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

The thermo-kinetic data of the H-abstraction of benzofurans (benzofuran and dibenzofuran) and benzodioxins (1,4-benzodioxin and dibenzo-p-dioxin) have been obtained by the CCSD(T)-F12/CBS//CAM-B3LYP/6–311++G(d,p) method. ...
Show more >The thermo-kinetic data of the H-abstraction of benzofurans (benzofuran and dibenzofuran) and benzodioxins (1,4-benzodioxin and dibenzo-p-dioxin) have been obtained by the CCSD(T)-F12/CBS//CAM-B3LYP/6–311++G(d,p) method. Based on the Bonding Dissociation Energies (BDE) we have observed a stabilization effect exerted by the O-atom on the H-atoms located in β-position of it, thereby increasing their BDEs. In line with these BDEs, we have classified the H-atoms into four groups: group 1, H-atoms in the benzene ring unaffected by the stabilization effect of the oxygen atom; group 2, H-atoms in the benzene ring under the influence of the stabilization effect of the oxygen atom; group 3, H-atoms positioned in the dioxin ring and group 4, H-atoms located in the furan ring. We have calculated and evaluated the kinetic constants for the H-abstraction reactions for each of these H-atoms thereby deducing the average values for each type of the H-abstracted.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Comment :

https://hal.archives-ouvertes.fr/hal-03520993

Administrative institution(s) :

Université de Lille
CNRS

Collections :

• Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522

Research team(s) :

PhysicoChimie de la Combustion (PC2)

Submission date :

2022-10-20T14:31:26Z
2022-10-21T08:08:53Z
2022-10-25T07:02:46Z