Hydroxyl radical reaction with monuron

Mile Viktória; Harsányi Ildikó; Kovács Krisztina; Földesi Tamás; Pápai Imre; Takács Erzsébet; Wojnárovits László: Hydroxyl radical reaction with monuron.

[thumbnail of proceedings_of_isaep_2015_388-391.pdf]
Előnézet
Cikk, tanulmány, mű
proceedings_of_isaep_2015_388-391.pdf

Letöltés (172kB) | Előnézet

Absztrakt (kivonat)

On the example of monuron, aromatic ring hydroxylation reactions were studied by Density Functional Theory calculations. In order to model the aqueous media the Solvation Model Density technique was used. Based on the relatively low activation energies of hydroxyl radical additions to ipso-, ortho- and meta-positions of the benzene ring (19-42 kJ mol−1 ) and also the Gibbs free energies ((-16)-(-41) kJ mol−1 ) of reactions, hydroxyl radical addition to any of these positions may take place. However, according to the calculations the ortho-addition is preferred in agreement with the experimental results. In these reactions hydroxycyclohexadienyl type radicals form. The first step in the mechanism of para-reaction is OH/Cl substitution without cyclohexadienyl type intermediate. The results of theoretical calculations here are also in agreement with the experimental results which show that the hydroxyl radical reaction with monuron in 40% results in Cl elimination.

Mű típusa: Konferencia vagy workshop anyag
Befoglaló folyóirat/kiadvány címe: Proceedings of the International Symposium on Analytical and Environmental Problems
Dátum: 2015
Kötet: 21
ISBN: 978-963-306-411-5
Oldalak: pp. 388-391
Konferencia neve: International Symposium on Analytical and Environmental Problems (21.) (2015) (Szeged)
Befoglaló mű URL: http://acta.bibl.u-szeged.hu/55892/
Kulcsszavak: Szerves kémia
Megjegyzések: Bibliogr.: 391. p. ; összefoglalás angol nyelven
Feltöltés dátuma: 2018. dec. 10. 14:20
Utolsó módosítás: 2022. aug. 08. 15:47
URI: http://acta.bibl.u-szeged.hu/id/eprint/56008
Bővebben:
Tétel nézet Tétel nézet