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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
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Angelone, Davide | - |
| dc.coverage.spatial | ES Girona Girona | - |
| dc.date.accessioned | 2017-07-22T09:36:07Z | - |
| dc.date.available | 2020-01-11T15:09:12Z | - |
| dc.date.created | 2017-07-22T11:36:06.551+02:00 | - |
| dc.date.issued | 2017-07-22T11:36:06.551+02:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/370 | - |
| dc.description | Electronic energy-S12g- of the quartet TS45i | - |
| dc.publisher | University of Belgrade | - |
| dc.publisher | University of Girona | - |
| dc.relation | Original 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.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-14 | - |
| dc.rights | CC BY 4.0 (c) UdG, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | DFT | - |
| dc.subject | oxidation | - |
| dc.subject | Biomimetic | - |
| dc.subject | Cathecholase | - |
| dc.subject | Caechol | - |
| dc.title | /L-N2H2/STEP_4_TS45 SP_TS45i_H04_S12g | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-07-22T09:36:07Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2016 | en |
| cml.method | DFT | en |
| cml.basisset | TZ2P | en |
| cml.multiplicity | 4 | en |
| cml.spintype | UNrestricted | en |
| cml.charge | 1 | en |
| cml.formula.generic | C 20 H 20 Fe 1 N 4 O 4 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| 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/100/370
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