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Referenced by:
Manuscript title: Rational selection of co-catalysts for the deaminative hydrogenation of amides
Journal: Chem. Sci.
DOI: 10.1039/c9sc03812d
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Artus Suarez, Lluis | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2019-03-18T10:32:48Z | - |
| dc.date.available | 2020-01-27T10:49:33Z | - |
| dc.date.created | 2019-03-18T11:32:46.093+01:00 | - |
| dc.date.issued | 2019-03-18T11:32:46.093+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193244 | - |
| dc.description | Deprotonation ax with Methyl formanilide | - |
| dc.publisher | Universitetet i Oslo | - |
| dc.relation | Original title: Rational selection of co-catalysts for the deaminative hydrogenation of amides DOI: 10.1039/c9sc03812d Journal: Chem. Sci. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-14 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/c9sc03812d | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Iron | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Hydrogenation | - |
| dc.subject | Amides | - |
| dc.subject | Density functional calculations | - |
| dc.title | Deprotonation_ax_with_Methyl_formanilide | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-03-18T10:32:48Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | RM06 | en |
| cml.basisset | 6-31+G** | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -842.094823435 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C13H20N2O3 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat - DOI: 10.19061/iochem-bd-6-14 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/193244
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