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