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Manuscript title: Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design
Journal: J. Org. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Fianchini, Mauro | - |
| dc.date.accessioned | 2018-05-22T14:03:16Z | - |
| dc.date.available | 2018-06-06T07:52:12Z | - |
| dc.date.created | 2018-05-22T16:03:14.836+02:00 | - |
| dc.date.issued | 2018-05-22T16:03:14.836+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/9486 | - |
| dc.description | M06-2X-D3/def2-TZVP, SMD in toluene, 373 K | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design DOI: 10.1021/acs.joc.8b00860 Journal: J. Org. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-80 | - |
| 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.title | Phenylphospholane_oxide_Toluene_373K | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-05-22T14:03:16Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RM062X | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -805.491774221 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C10H13OP | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design - DOI: 10.19061/iochem-bd-1-80 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/9486
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