Aaron, J.-J.

Efremova-Aaron, S.

Irace Guigand, S.

Pejov, L.

Zdravkovski, Z.

HAL - UPEC / UPEM

Theoretical and experimental approach for the study of 2,4-dichlorophenoxyacetic acid photodegradation: C-O versus C-Cl bond dissociation energies in the gas phase and aqueous medium

A theoretical, gradient-corrected Hartree-Fock-density functional theory (HF-DFT) approach was applied to the determination of the bond dissociation energy (BDE) for the photodegradation
processes of the 2,4-dichlorophenoxyacetic acid (2,4-D) herbicide in the gas phase and in aqueous medium. According to the results of these calculations, the phenoxy C−O homolytic BDE value was found to be approximately two times lower than the corresponding C−Cl (2) and C−Cl (4) BDE ones, in both gas phase and under continuous solvation by water. An experimental study of the 2,4-D photodegradation reaction kinetics and photoproducts was also performed in water. At lower concentration, the formation of
only two photoproducts (2-Cl- and 4-Cl-phenoxyacetic acid) was observed, whereas at higher concentration, three photoproducts were formed, with 2,4-dichlorophenol as the third one. These photoproducts appeared competitively within about 40–80 min, and were eventually photodecomposed. The experimental
data are in good agreement with the results of our HF-DFT calculations

Jean-Jacques Aaron

Sandrine Irace Guigand

Ljupco Pejov

Snežana Efremova-Aaron

Zoran Zdravkovski

Hrčak - Portal of scientific journals of Croatia

Theoretical and Experimental Approach for the Study of 2,4-Dichlorophenoxyacetic acid Photodegradation: C-O versus C-Cl Bond Dissociation Energies in the Gas Phase and Aqueous Medium

HRČAK - Portal of Croatian Scientific and Professional Journals

English

Theoretical and experimental approach for the study of 2,4-dichlorophenoxyacetic acid photodegradation: C-O versus C-Cl bond dissociation energies in the gas phase and aqueous medium

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Hrčak - Portal of scientific journals of Croatia

HRČAK - Portal of Croatian Scientific and Professional Journals