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dc.creatorStepanović, Stepan
dc.creatorAngelone, D.
dc.creatorGruden, Maja
dc.creatorSwart, Marcel
dc.date.accessioned2019-01-30T17:54:33Z
dc.date.available2019-01-30T17:54:33Z
dc.date.issued2017
dc.identifier.issn1477-0520
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2153
dc.description.abstractIron-dependent enzymes and biomimetic iron complexes can catalyze the ring cleavage of very inert, aromatic compounds. The mechanisms of these transformations and the factors that lead either to extradiol cleavage or intradiol cleavage have not been fully understood. By using density functional theory we have elucidated the mechanism of the catalytic cycle for two biomimetic complexes, and explained the difference in the experimentally obtained products.en
dc.publisherRoyal Soc Chemistry, Cambridge
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationFEDER fund (European Fund for Regional Development) [UNGI10-4E-801]
dc.relationXarxa de Referencia en Quimica Teorica i Computacional)
dc.relationMinisterio de Economia y Competitividad (MINECO) [CTQ2014-59212-P, CTQ2015-70851-ERC]
dc.relationMICINN
dc.relationDIUE of the Generalitat de Catalunya [2014SGR1202]
dc.rightsopenAccess
dc.sourceOrganic & Biomolecular Chemistry
dc.titleThe role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2en
dc.typearticle
dc.rights.licenseARR
dcterms.abstractСтепановић, Степан; Сwарт, Марцел ; Груден, Маја; Aнгелоне, Д.;
dc.citation.volume15
dc.citation.issue37
dc.citation.spage7860
dc.citation.epage7868
dc.citation.other15(37): 7860-7868
dc.citation.rankM21
dc.identifier.pmid28880037
dc.identifier.doi10.1039/c7ob01814b
dc.identifier.rcubConv_3812
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs//bitstream/id/8568/2151.pdf
dc.identifier.scopus2-s2.0-85030266060
dc.identifier.wos000412825400019
dc.type.versionpublishedVersion


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