Hydroxyl radical reaction with monuron
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-...
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| Dokumentumtípus: | Könyv része |
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2015
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| Sorozat: | Proceedings of the International Symposium on Analytical and Environmental Problems
21 |
| Kulcsszavak: | Szerves kémia |
| Online Access: | http://acta.bibl.u-szeged.hu/56008 |
| LEADER | 02000naa a2200277 i 4500 | ||
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| 005 | 20220808154746.0 | ||
| 008 | 181210s2015 hu o 1|| zxx d | ||
| 020 | |a 978-963-306-411-5 | ||
| 040 | |a SZTE Egyetemi Kiadványok Repozitórium |b hun | ||
| 041 | |a zxx | ||
| 100 | 1 | |a Mile Viktória | |
| 245 | 1 | 0 | |a Hydroxyl radical reaction with monuron |h [elektronikus dokumentum] / |c Mile Viktória |
| 260 | |c 2015 | ||
| 300 | |a 388-391 | ||
| 490 | 0 | |a Proceedings of the International Symposium on Analytical and Environmental Problems |v 21 | |
| 520 | 3 | |a 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. | |
| 695 | |a Szerves kémia | ||
| 700 | 0 | 1 | |a Harsányi Ildikó |e aut |
| 700 | 0 | 1 | |a Kovács Krisztina |e aut |
| 700 | 0 | 1 | |a Földesi Tamás |e aut |
| 700 | 0 | 1 | |a Pápai Imre |e aut |
| 700 | 0 | 1 | |a Takács Erzsébet |e aut |
| 700 | 0 | 1 | |a Wojnárovits László |e aut |
| 710 | |a International Symposium on Analytical and Environmental Problems (21.) (2015) (Szeged) | ||
| 856 | 4 | 0 | |u http://acta.bibl.u-szeged.hu/56008/1/proceedings_of_isaep_2015_388-391.pdf |z Dokumentum-elérés |