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

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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

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 151
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jul-2017TS(4ab-4b)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.48386756; Eh
thumbnail.jpeg21-Jul-2017TS(5a-5b)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.47482892; Eh
thumbnail.jpeg21-Jul-2017Int4abde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.48192594; Eh
thumbnail.jpeg21-Jul-2017TS(4a-4ab)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.48191446; Eh
thumbnail.jpeg21-Jul-20171ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*-308.146849348; Eh
thumbnail.jpeg21-Jul-20172ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*-348.677777233; Eh
thumbnail.jpeg21-Jul-2017AuPMe3de Orbe, M. ElenaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRM066-31G*; SDD-596.603072418; Eh
thumbnail.jpeg21-Jul-2017Int1ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-945.326745231; Eh
thumbnail.jpeg21-Jul-2017Int1bde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-753.736771461; Eh
thumbnail.jpeg21-Jul-2017Int2ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-904.790361246; Eh
thumbnail.jpeg21-Jul-2017TS(1-2)bde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1061.88333916; Eh
thumbnail.jpeg21-Jul-2017TS(5-8)ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.47196079; Eh
thumbnail.jpeg21-Jul-2017Int4ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.49112814; Eh
thumbnail.jpeg21-Jul-2017TS(5-6)ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.47191471; Eh
thumbnail.jpeg21-Jul-2017Int5ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.49103771; Eh
thumbnail.jpeg21-Jul-2017Int6ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.47232730; Eh
thumbnail.jpeg21-Jul-2017TS(4-7)ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.47897954; Eh
thumbnail.jpeg21-Jul-2017Int7ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.52843621; Eh
thumbnail.jpeg21-Jul-2017TS(4-5)ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.48120061; Eh
thumbnail.jpeg21-Jul-2017Int8a_and_Int9ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.53803062; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 151
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