1. Universitat Rovira i Virgili
  2. Quantum Chemistry group
  3. Cycloaddition of cyclopropenones with S8

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Manuscript title: Mechanistic Insights into the Regioselective (3+2) Cycloaddition of Unsymmetrical Cyclopropenones with Elemental Sulfur: Experimental and Computational Studies

Journal: J. Org. Chem.

DOI: 10.1021/acs.joc.5c01955

Full metadata record
DC FieldValueLanguage
dc.contributor.authorVillares, Mario
dc.date.accessioned2025-10-29T12:06:58Z-
dc.date.available2026-01-07T12:13:44Z-
dc.date.created2025-10-29T13:06:21.778762+01:00
dc.date.issued2025-10-29T13:06:21.778762+01:00
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/3465-
dc.description.abstractts1
dc.publisherUniversitat Rovira i Virgili
dc.relationOriginal title: Mechanistic Insights into the Regioselective (3+2) Cycloaddition of Unsymmetrical Cyclopropenones with Elemental Sulfur: Experimental and Computational Studies DOI: 10.1021/acs.joc.5c01955 Journal: J. Org. Chem.*
dc.relation.urihttp://dx.doi.org/10.1021/acs.joc.5c01955*
dc.rightsCC BY 4.0 (c) Universitat Rovira i Virgili, 2025
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.title/self_act_st/self_act_st_opt ts1
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherES64L-G16RevA.03
cml.methodUwB97XD
cml.basisset6-31G(D,P) GEN
cml.multiplicity3
cml.spintypeUnrestricted
cml.shelltypeopen
cml.charge0
cml.energy.value-3185.30309952
cml.energy.unitsEh
cml.formula.genericS8
cml.calculationtypeGeometry optimization TS
cml.hassolventtrue
cml.hasvibrationalfrequenciestrue
cml.numberofjobs2
cml.hasmolecularorbitalsfalse
Appears in Collections:Cycloaddition of cyclopropenones with S8 - DOI: 10.19061/iochem-bd-2-86

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