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Manuscript title: Regioselective Catalysis by the {Mo132} nanocapsule: A computational inspection.

Journal: Eur. J. Inorg. Chem.

DOI: 10.1002/ejic.201800155

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DC FieldValueLanguage
dc.contributor.authorBandeira, Nuno-
dc.date.accessioned2017-10-26T10:37:30Z-
dc.date.available2018-03-12T13:14:09Z-
dc.date.created2017-10-26T12:37:28.764+02:00-
dc.date.issued2017-10-26T12:37:28.764+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/6160-
dc.descriptionReactant 0a-
dc.publisherCentro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais 1, 1049-001 Lisboa, Portugal.-
dc.publisherCentro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal.-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Regioselective Catalysis by the {Mo132} nanocapsule: A computational inspection. DOI: 10.1002/ejic.201800155 Journal: Eur. J. Inorg. Chem.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-54-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectHomogeneous catalysis-
dc.subjectRegioselectivity-
dc.subjectHuisgen reaction-
dc.subjectMo132-
dc.subjectKeplerates-
dc.subjectDFT-
dc.subjectGeometry Optimisation-
dc.subjectHSAB-
dc.title/Path_a N3CH2COOH-
dc.typedataset-
dc.date.updated2017-10-26T10:37:30Z-
cml.program.nameADFen
cml.program.version2013en
cml.program.other01en
cml.methodDFTen
cml.basissetDZPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-2.37019365en
cml.energy.unitsEhen
cml.formula.genericC2H3N3O2en
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs5en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Regioselective Catalysis by the {Mo132} nanocapsule - DOI: 10.19061/iochem-bd-1-54



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/6160

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