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Manuscript title: Identity of the Silyl Ligand in an Iron Silyl Complex Influences Olefin Hydrogenation: An Experimental and Computational Study
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Peñas-Defrutos, Marconi N. | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-05-20T17:13:56Z | - |
| dc.date.available | 2025-01-30T11:57:10Z | - |
| dc.date.created | 2024-05-20T19:13:53.998+02:00 | - |
| dc.date.issued | 2024-05-20T19:13:53.998+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/321101 | - |
| dc.description | opt-freq | - |
| dc.publisher | Trinity College Dublin | - |
| dc.relation | Original title: Identity of the Silyl Ligand in an Iron Silyl Complex Influences Olefin Hydrogenation: An Experimental and Computational Study DOI: 10.1021/acs.inorgchem.4c02533 Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-365 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.4c02533 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Fe-SiHPh2 less_stable_N2_isomer | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-05-20T17:13:56Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2920.94887008 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C55H49FeN7Si | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Fe-Si_complexes_for_hydrogenation - DOI: 10.19061/iochem-bd-6-365 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/321101
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