Referenced by:
Manuscript title: Highly selective hydrogenation of amides catalysed by a molybdenum pincer complex: scope and mechanism
Journal: Chem. Sci.
DOI: 10.1039/c9sc03453f
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Artus Suarez, Lluis | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2019-06-24T12:36:04Z | - |
dc.date.available | 2019-11-21T10:15:53Z | - |
dc.date.created | 2019-06-24T14:36:02.134+02:00 | - |
dc.date.issued | 2019-06-24T14:36:02.134+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193747 | - |
dc.description | Mo-ts-14-15 | - |
dc.publisher | Hylleraas Centre for Quantum Molecular Sciences | - |
dc.relation | Original title: Highly selective hydrogenation of amides catalysed by a molybdenum pincer complex: scope and mechanism DOI: 10.1039/c9sc03453f Journal: Chem. Sci. | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-17 | - |
dc.relation.uri | http://dx.doi.org/10.1039/c9sc03453f | * |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Homogeneous catalysis | - |
dc.subject | Amides | - |
dc.subject | Reaction mechanisms | - |
dc.subject | Molybdenum | - |
dc.title | Mo-ts-14-15 | - |
dc.type | dataset | - |
dc.date.updated | 2019-06-24T12:36:04Z | - |
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** GENECP | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.shelltype | Closed | en |
cml.charge | 0 | en |
cml.energy.value | -1941.61009948 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C19H42MoNO3P2Na | 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: | Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a - DOI: 10.19061/iochem-bd-6-17 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/193747