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Manuscript title: Cobalt-Catalyzed Ammonia Borane Dehydrogenation: Mechanistic Insight and Isolation of a Cobalt Hydride-Amidoborane Complex
Journal: Organometallics
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garcia Melchor, Max | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2020-04-28T21:54:43Z | - |
| dc.date.available | 2020-07-23T00:20:03Z | - |
| dc.date.created | 2020-04-28T23:54:40.523+02:00 | - |
| dc.date.issued | 2020-04-28T23:54:40.523+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194413 | - |
| dc.description | I2 | - |
| dc.publisher | School of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin, College Green, Dublin, Ireland | - |
| dc.publisher | School of Chemical Sciences, University of Illinois at Urbana-Champaign, 600 S. Matthews Avenue, Urbana, Illinois, 61801, United States. | - |
| dc.relation | Original title: Cobalt-Catalyzed Ammonia Borane Dehydrogenation: Mechanistic Insight and Isolation of a Cobalt Hydride-Amidoborane Complex DOI: 10.1021/acs.organomet.0c00459 Journal: Organometallics | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-40 | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-40 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.organomet.0c00459 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Reaction mechanisms | - |
| dc.subject | Cobalt | - |
| dc.subject | Ab initio calculations | - |
| dc.subject | Hydrides | - |
| dc.subject | Dehydrogenation | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Polymerization | - |
| dc.title | I2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-04-28T21:54:43Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1915.50917216 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C38H39BCoN5 | 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: | Ammonia_Borane_Dehydrogenation - DOI: 10.19061/iochem-bd-6-40 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194413
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