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Original scientific paper

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

Jean-Jacques Aaron ; ITODYS, Université Paris Diderot (Paris 7), CNRS UMR 7086, Bâtiment Lavoisier, 15 rue Jean de Baïf, 75205 Paris Cedex 13, France; Université Paris-Est Marne la Vallée, Laboratoire G2I, 5 boulevard Descartes, Champs-sur-Marne, 77454 Marne-la -Vallée Cedex
Sandrine Irace Guigand ; ITODYS, Université Paris Diderot (Paris 7), CNRS UMR 7086, Bâtiment Lavoisier, 15 rue Jean de Baïf, 75205 Paris Cedex 13, France
Ljupco Pejov ; Institute of Chemistry, Faculty of Sciences and Mathematics, Ss Cyril and Methodius University, Arhimedova 5, PO Box 162, 1000 Skopje, Republic of Macedonia
Snežana Efremova-Aaron ; Department of Medical and Experimental Biochemistry, Faculty of Medicine, Ss Cyril and Methodius University, 50 Divizja 6, 1000 Skopje, Republic of Macedonia
Zoran Zdravkovski   ORCID icon orcid.org/0000-0002-3644-8996 ; Institute of Chemistry, Faculty of Sciences and Mathematics, Ss Cyril and Methodius University, Arhimedova 5, PO Box 162, 1000 Skopje, Republic of Macedonia

Fulltext: english, pdf (3 MB) pages 171-177 downloads: 626* cite
APA 6th Edition
Aaron, J., Guigand, S.I., Pejov, Lj., Efremova-Aaron, S. & Zdravkovski, Z. (2010). 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. Croatica Chemica Acta, 83 (2), 171-177. Retrieved from https://hrcak.srce.hr/56020
MLA 8th Edition
Aaron, Jean-Jacques, et al. "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." Croatica Chemica Acta, vol. 83, no. 2, 2010, pp. 171-177. https://hrcak.srce.hr/56020. Accessed 14 Oct. 2019.
Chicago 17th Edition
Aaron, Jean-Jacques, Sandrine Irace Guigand, Ljupco Pejov, Snežana Efremova-Aaron and Zoran Zdravkovski. "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." Croatica Chemica Acta 83, no. 2 (2010): 171-177. https://hrcak.srce.hr/56020
Harvard
Aaron, J., et al. (2010). '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', Croatica Chemica Acta, 83(2), pp. 171-177. Available at: https://hrcak.srce.hr/56020 (Accessed 14 October 2019)
Vancouver
Aaron J, Guigand SI, Pejov Lj, Efremova-Aaron S, Zdravkovski Z. 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. Croatica Chemica Acta [Internet]. 2010 [cited 2019 October 14];83(2):171-177. Available from: https://hrcak.srce.hr/56020
IEEE
J. Aaron, S.I. Guigand, Lj. Pejov, S. Efremova-Aaron and Z. Zdravkovski, "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", Croatica Chemica Acta, vol.83, no. 2, pp. 171-177, 2010. [Online]. Available: https://hrcak.srce.hr/56020. [Accessed: 14 October 2019]

Abstracts
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.

Keywords
2,4-D herbicide; photodegradation; Hartree-Fock-density functional theory (HF-DFT) approach; bond dissociation energy processes

Hrčak ID: 56020

URI
https://hrcak.srce.hr/56020

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