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Manuscript title: Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights to Understand Solvent Influence

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202100755

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DC FieldValueLanguage
dc.contributor.authorGaray Ruiz, Diego-
dc.date.accessioned2021-02-18T13:36:19Z-
dc.date.available2021-06-03T08:30:55Z-
dc.date.created2021-02-18T14:36:18.122+01:00-
dc.date.issued2021-02-18T14:36:18.122+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/28196-
dc.descriptionTS_Py_Addition, Water, WB97XD/6-311G(d,p)-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights to Understand Solvent Influence DOI: 10.1002/chem.202100755 Journal: Chem. Eur. J.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-198-
dc.relation.urihttp://dx.doi.org/10.1002/chem.202100755*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectperoxide decomposition-
dc.subjectDFT-
dc.subjectorganocatalysis-
dc.subjectimplicit solvent-
dc.subjectcarbonate decomposition-
dc.subjectperoxyformate-
dc.title/Water TS_Py_Addition-
dc.typedataset-
dc.date.updated2021-02-18T13:36:19Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRwB97XDen
cml.basisset6-311G(D,P)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-670.493812498en
cml.energy.unitsEhen
cml.formula.genericC10H15NO3en
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Peroxyformate - DOI: 10.19061/iochem-bd-1-198



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