DUGiDocsThe role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2
dc.contributor.author
dc.date.accessioned
2017-12-13T12:27:09Z
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2017-12-13T12:27:09Z
dc.date.issued
2017-01-01
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1477-0520
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dc.description.abstract
Iron-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
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The following organizations are thanked for financial support: the Ministerio de Economia y Competitividad (MINECO, projects CTQ2014-59212-P and CTQ2015-70851-ERC) and the DIUE of the Generalitat de Catalunya (project 2014SGR1202, and Xarxa de Referència en Química Teòrica i Computacional). Financial support was provided by MICINN and the FEDER fund (European Fund for Regional Development) under grant UNGI10-4E-801, and the Serbian Ministry of Education and Science (Grant No. 172035). This work was performed in them framework of COST Action CM1305 “Explicit Control Over Spin-states in Technology and Biochemistry (ECOSTBio)” (STSM reference: COST-STSM-CM1305-21136)
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application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
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info:eu-repo/grantAgreement/MINECO//CTQ2014-59212-P/ES/SPIN STATE AND ENZYMATIC CATALYSIS BASED ON BOTTOM-UP COMPUTATIONAL DESIGN/
info:eu-repo/grantAgreement/MINECO//CTQ2015-70851-ERC/ES/SPIN STATE CATALYSIS THROUGH DENSITY-CONSISTENT MOLECULAR MODELLING/
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Reproducció digital del document publicat a: https://doi.org/10.1039/C7OB01814B
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Organic and Biomolecular Chemistry, 2017, vol. 15, p. 7860-7868
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Articles publicats (D-Q)
dc.rights
Attribution-NonCommercial 3.0 Spain
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dc.subject
dc.title
The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2
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info:eu-repo/semantics/article
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info:eu-repo/semantics/openAccess
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info:eu-repo/semantics/publishedVersion
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dc.relation.ProjectAcronym
dc.identifier.eissn
1477-0539