The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2

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To access the full text documents, please follow this link: http://hdl.handle.net/10256/14746

dc.contributor	Ministerio de Economía y Competitividad (Espanya)
dc.contributor.author	Stepanović, Stepan
dc.contributor.author	Angelone, Davide
dc.contributor.author	Gruden-Pavlović, Maja
dc.contributor.author	Swart, Marcel
dc.date	2017-12-13T12:27:09Z
dc.date	2017-12-13T12:27:09Z
dc.date	2017-01-01
dc.identifier.citation	1477-0520 (versió paper)
dc.identifier.citation	1477-0539 (versió electrònica)
dc.identifier.uri	http://hdl.handle.net/10256/14746
dc.format	application/pdf
dc.language.iso	eng
dc.publisher	Royal Society of Chemistry (RSC)
dc.relation	https://doi.org/10.1039/C7OB01814B
dc.relation	MINECO/PE 2015-2017/CTQ2014-59212-P
dc.relation	MINECO/PE 2015-2016/CTQ2015-70851-ERC
dc.relation	Reproducció digital del document publicat a: https://doi.org/10.1039/C7OB01814B
dc.relation	Organic and Biomolecular Chemistry, 2017, vol. 15, p. 7860-7868
dc.relation	Articles publicats (D-Q)
dc.rights	Attribution-NonCommercial 3.0 Spain
dc.rights	info:eu-repo/semantics/openAccess
dc.rights	http://creativecommons.org/licenses/by-nc/3.0/es/
dc.subject	Funcional de densitat, Teoria del
dc.subject	Density functionals
dc.subject	Orbitals moleculars
dc.subject	Molecular orbitals
dc.subject	Química quàntica
dc.subject	Quantum chemistry
dc.title	The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/publishedVersion
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
dc.description.abstract	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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