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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.

DOI: 10.1021/acs.joc.8b00860

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DC FieldValueLanguage
dc.contributor.authorFianchini, Mauro-
dc.date.accessioned2018-05-22T14:05:53Z-
dc.date.available2018-06-06T07:51:59Z-
dc.date.created2018-05-22T16:05:51.351+02:00-
dc.date.issued2018-05-22T16:05:51.351+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9565-
dc.descriptionM06-2X-D3/def2-TZVP, SMD in dioxane, 373 K-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal 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.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-80-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Dioxane_373K T0_H2SiPh2-
dc.typedataset-
dc.date.updated2018-05-22T14:05:53Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRM062Xen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1559.43497940en
cml.energy.unitsEhen
cml.formula.genericC22H25OPSien
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design



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