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Manuscript title: Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems
Journal: Chem. Eur. J.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Funes-Ardoiz, Ignacio | - |
| dc.date.accessioned | 2018-04-19T09:58:19Z | - |
| dc.date.available | 2018-04-19T09:58:19Z | - |
| dc.date.created | 2018-04-19T11:58:18.25+02:00 | - |
| dc.date.issued | 2018-04-19T11:58:18.25+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/9193 | - |
| dc.description | TS25-26 | - |
| dc.publisher | Universitat Autònoma de Barcelona | - |
| dc.publisher | The Barcelona Institut of Science and Technology | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems DOI: 10.1002/chem.201800627 Journal: Chem. Eur. J. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-73 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/chem.201800627 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Oxidation | - |
| dc.subject | Redox chemistry | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Reaction mechanisms | - |
| dc.title | TS25-26 | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-04-19T09:58:19Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB97D | en |
| cml.basisset | 6-311++G** | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1229.30157652 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C29H25Rh | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems - DOI: 10.19061/iochem-bd-1-73 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/9193
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