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Manuscript title: Computational Characterization of the Mechanism for the Light-Driven Catalytic Trichloromethylation Of Acylpyridines
Journal: Organic & Biomolecular Chemistry
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Fernández, Víctor | - |
| dc.date.accessioned | 2017-09-29T16:35:03Z | - |
| dc.date.available | 2017-09-29T16:35:03Z | - |
| dc.date.created | 2017-09-29T18:35:01.773+02:00 | - |
| dc.date.issued | 2017-09-29T18:35:01.773+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/5609 | - |
| dc.description | 4 tbu gas | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Computational Characterization of the Mechanism for the Light-Driven Catalytic Trichloromethylation Of Acylpyridines Journal: Organic & Biomolecular Chemistry | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Photocatalysis | - |
| dc.subject | Enantioselectivity | - |
| dc.subject | Reaction mechanisms | - |
| dc.subject | Asymmetric catalysis | - |
| dc.title | 4_tbu_gas | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-09-29T16:35:03Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | ONIOM | en |
| cml.method | wB97XD | en |
| cml.method | UFF | en |
| cml.basisset | lanl2dz | en |
| cml.basisset | 6-31+g(d) | en |
| cml.multiplicity | 1 | en |
| cml.multiplicity | 1 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | en | |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.charge | 1 | en |
| cml.charge | 1 | en |
| cml.energy.value | -2450.68384961 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C42H41IrN3OS2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Trichloromethylation_of_acylpyridines - DOI: 10.19061/iochem-bd-1-48 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/5609
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