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Referenced by:
Manuscript title: The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides
Journal: ACS Catal.
DOI: 10.1021/8B02184
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Artus Suarez, Lluis | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2018-06-04T15:41:30Z | - |
| dc.date.available | 2018-08-16T14:43:44Z | - |
| dc.date.created | 2018-06-04T17:41:27.125+02:00 | - |
| dc.date.issued | 2018-06-04T17:41:27.125+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/192766 | - |
| dc.publisher | Department of Chemistry, Yale University | - |
| dc.publisher | Department of Chemistry, University of Missouri | - |
| dc.publisher | Hylleraas Centre For Quantum Molecular Sciences, Department of Chemistry, University of Oslo | - |
| dc.publisher | Department of Chemistry, University of Pennsylvania | - |
| dc.publisher | Department of Chemistry, University of Washington | - |
| dc.relation | Original title: The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides DOI: 10.1021/8B02184 Journal: ACS Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-10 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Amides reduction | - |
| dc.subject | Transition states | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Iron | - |
| dc.subject | Geometry Optimization | - |
| dc.subject | Gaussian09 | - |
| dc.title | TS02-01 | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-06-04T15:41:29Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-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 | -1606.81776816 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C17H39FeNOP2 | 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: | The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides - DOI: 10.19061/iochem-bd-6-10 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/192766
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