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Manuscript title: Rhodium-Catalysed ortho-Alkynylation of Nitroarenes
Journal: Chem. Sci.
DOI: 10.1039/D1SC04527J
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | García, Cristina | - |
| dc.date.accessioned | 2020-03-23T18:52:41Z | - |
| dc.date.available | 2021-10-13T17:34:15Z | - |
| dc.date.created | 2020-03-23T19:52:40.292+01:00 | - |
| dc.date.issued | 2020-03-23T19:52:40.292+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/23541 | - |
| dc.description | TS_H_Cp_II_III | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Rhodium-Catalysed ortho-Alkynylation of Nitroarenes DOI: 10.1039/D1SC04527J Journal: Chem. Sci. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-158 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D1SC04527J | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Paper/Outputs_Inputs_CGET/TS_H_Cp_II_III TS_H_Cp_II_III | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-03-23T18:52:41Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | 6-31G(D,P) LANL2DZ GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -967.855493659 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C13H13NO4Rh | 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: | Rhodium-Catalysed ortho-Alkynylation of Nitroarenes - DOI: 10.19061/iochem-bd-1-158 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/23541
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