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Manuscript title: Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.7b03005
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | de Orbe, M. Elena | - |
| dc.date.accessioned | 2017-07-21T09:59:16Z | - |
| dc.date.available | 2017-07-21T09:59:16Z | - |
| dc.date.created | 2017-07-21T11:59:14.948+02:00 | - |
| dc.date.issued | 2017-07-21T11:59:14.948+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/5434 | - |
| dc.description | TS(4-5)d | - |
| dc.publisher | Departament de Química Analítica i Química Orgànica, Universitat Rovira i Virgili, C/Marcel·li Domingo s/n, 43007 Tarragona, Spain. | - |
| dc.publisher | Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain. | - |
| dc.publisher | Institute of Chemical Research of Catalonia (ICIQ), Barcelona Institute of Science and Technology, Av. Països Catalans 16, 43007 Tarragona, Spain. | - |
| dc.relation | Original title: Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture DOI: 10.1021/jacs.7b03005 Journal: J. Am. Chem. Soc. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-47 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.7b03005 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | TS(4-5)d | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-07-21T09:59:16Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RM06 | en |
| cml.basisset | 6-31G* | en |
| cml.basisset | LANL2DZ | en |
| cml.basisset | SDD | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -1266.02803792 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H24BrAuP | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture - DOI: 10.19061/iochem-bd-1-47 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/5434
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