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

DOI: 10.1039/C7OB01814B

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DC FieldValueLanguage
dc.contributor.authorAngelone, Davide-
dc.coverage.spatialES Girona Girona-
dc.date.accessioned2017-07-22T09:36:13Z-
dc.date.available2020-01-11T15:09:05Z-
dc.date.created2017-07-22T11:36:12.074+02:00-
dc.date.issued2017-07-22T11:36:12.074+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/373-
dc.descriptionElectronic energy-S12g- of the sextet TS34-
dc.publisherUniversity of Belgrade-
dc.publisherUniversity of Girona-
dc.relationOriginal title: The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2 DOI: 10.1039/C7OB01814B*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-14-
dc.rightsCC BY 4.0 (c) UdG, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectDFT-
dc.subjectoxidation-
dc.subjectBiomimetic-
dc.subjectCathecholase-
dc.subjectCaechol-
dc.title/L-N2H2/STEP_3_TS34 SP_TS34_H06_S12g-
dc.typedataset-
dc.date.updated2017-07-22T09:36:13Z-
cml.program.nameADFen
cml.program.version2016en
cml.methodDFTen
cml.basissetTZ2Pen
cml.multiplicity6en
cml.spintypeUNrestricteden
cml.charge1en
cml.formula.genericC 20 H 20 Fe 1 N 4 O 4en
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Extra-Intra_diol - DOI: 10.19061/iochem-bd-4-14



Please use this identifier to cite or link to this item: https://iochem.udg.edu/browse/handle/100/373

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