The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2
Apstrakt
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.
Izvor:
Organic & Biomolecular Chemistry, 2017, 15, 37, 7860-7868Izdavač:
- Royal Soc Chemistry, Cambridge
Finansiranje / projekti:
- Racionalni dizajn i sinteza biološki aktivnih i koordinacionih jedinjenja i funkcionalnih materijala, relevantnih u (bio)nanotehnologiji (RS-172035)
- FEDER fund (European Fund for Regional Development) [UNGI10-4E-801]
- Xarxa de Referencia en Quimica Teorica i Computacional)
- Ministerio de Economia y Competitividad (MINECO) [CTQ2014-59212-P, CTQ2015-70851-ERC]
- MICINN
- DIUE of the Generalitat de Catalunya [2014SGR1202]
DOI: 10.1039/c7ob01814b
ISSN: 1477-0520
PubMed: 28880037
WoS: 000412825400019
Scopus: 2-s2.0-85030266060
Institucija/grupa
IHTMTY - JOUR AU - Stepanović, Stepan AU - Angelone, D. AU - Gruden, Maja AU - Swart, Marcel PY - 2017 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2153 AB - 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. PB - Royal Soc Chemistry, Cambridge T2 - Organic & Biomolecular Chemistry T1 - The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2 VL - 15 IS - 37 SP - 7860 EP - 7868 DO - 10.1039/c7ob01814b ER -
@article{ author = "Stepanović, Stepan and Angelone, D. and Gruden, Maja and Swart, Marcel", year = "2017", 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.", publisher = "Royal Soc Chemistry, Cambridge", journal = "Organic & Biomolecular Chemistry", title = "The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2", volume = "15", number = "37", pages = "7860-7868", doi = "10.1039/c7ob01814b" }
Stepanović, S., Angelone, D., Gruden, M.,& Swart, M.. (2017). The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2. in Organic & Biomolecular Chemistry Royal Soc Chemistry, Cambridge., 15(37), 7860-7868. https://doi.org/10.1039/c7ob01814b
Stepanović S, Angelone D, Gruden M, Swart M. The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2. in Organic & Biomolecular Chemistry. 2017;15(37):7860-7868. doi:10.1039/c7ob01814b .
Stepanović, Stepan, Angelone, D., Gruden, Maja, Swart, Marcel, "The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2" in Organic & Biomolecular Chemistry, 15, no. 37 (2017):7860-7868, https://doi.org/10.1039/c7ob01814b . .