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

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

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)

Organic and Biomolecular Chemistry, 2017, vol. 15, p. 7860-7868

Royal Society of Chemistry (RSC)

Manager: Ministerio de Economía y Competitividad (Espanya)
Author: Stepanović, Stepan
Angelone, Davide
Gruden-Pavlović, Maja
Swart, Marcel
Date: 2017 January 1
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
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)
Format: application/pdf
Citation: https://doi.org/10.1039/C7OB01814B
ISSN: 1477-0520 (versió paper)
1477-0539 (versió electrònica)
Document access: http://hdl.handle.net/10256/14746
Language: eng
Publisher: Royal Society of Chemistry (RSC)
Collection: MINECO/PE 2015-2017/CTQ2014-59212-P
MINECO/PE 2015-2016/CTQ2015-70851-ERC
Reproducció digital del document publicat a: https://doi.org/10.1039/C7OB01814B
Articles publicats (D-Q)
Is part of: Organic and Biomolecular Chemistry, 2017, vol. 15, p. 7860-7868
Rights: Attribution-NonCommercial 3.0 Spain
Rights URI: http://creativecommons.org/licenses/by-nc/3.0/es/
Subject: Funcional de densitat, Teoria del
Density functionals
Orbitals moleculars
Molecular orbitals
Química quàntica
Quantum chemistry
Title: The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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