Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-47

This dataset derived results are published in:

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

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegTS(4ab-4b)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.48386756; Eh
thumbnail.jpegTS(5a-5b)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.47482892; Eh
thumbnail.jpegInt4abde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.48192594; Eh
thumbnail.jpegTS(4a-4ab)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.48191446; Eh
thumbnail.jpeg1ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*-308.146849348; Eh
thumbnail.jpeg2ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*-348.677777233; Eh
thumbnail.jpegAuPMe3de Orbe, M. ElenaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRM066-31G*; SDD-596.603072418; Eh
thumbnail.jpegInt1ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-945.326745231; Eh
thumbnail.jpegInt1bde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-753.736771461; Eh
thumbnail.jpegInt2ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-904.790361246; Eh
thumbnail.jpegTS(1-2)bde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1061.88333916; Eh
thumbnail.jpegTS(5-8)ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.47196079; Eh
thumbnail.jpegInt4ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.49112814; Eh
thumbnail.jpegTS(5-6)ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.47191471; Eh
thumbnail.jpegInt5ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.49103771; Eh
thumbnail.jpegInt6ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.47232730; Eh
thumbnail.jpegTS(4-7)ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.47897954; Eh
thumbnail.jpegInt7ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.52843621; Eh
thumbnail.jpegTS(4-5)ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.48120061; Eh
thumbnail.jpegInt8a_and_Int9ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.53803062; Eh
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