Aromatic_Amination_of_Lactones

CC-BY-4.0

Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-21

This dataset derived results are published in:

Manuscript title: Metal-Free Synthesis of N-Aryl Amides using Organocatalytic Ring-Opening Aminolysis of Lactones

Journal: ChemSusChem

DOI: 10.1002/cssc.201700415

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/7_membered_lactone/Optimisations ProductBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1111.19007602; Eh
thumbnail.jpeg/7_membered_lactone/Optimisations TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--1111.17772850; Eh
thumbnail.jpeg/7_membered_lactone/Optimisations LT_proton_shiftBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure---1109.99046817; Eh
thumbnail.jpeg/7_membered_lactone/Optimisations Int_3Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1111.18077005; Eh
thumbnail.jpeg/7_membered_lactone/Optimisations Int_2Bandeira, NunoGaussian; 09; EM64L-G09RevC.01Geometry optimization MinimumRM06--1111.15536132; Eh
thumbnail.jpeg/7_membered_lactone/Optimisations TS_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--1111.13825847; Eh
thumbnail.jpeg/7_membered_lactone/Optimisations ReactantsBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure---1111.18109227; Eh
thumbnail.jpeg/7_membered_lactone/Optimisations Int_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1111.16076082; Eh
thumbnail.jpeg/7_membered_lactone/Solvated_Single_points ProductBandeira, NunoGaussian; 09; EM64L-G09RevC.01Single point StructureRM06--1111.21456735; Eh
thumbnail.jpeg/7_membered_lactone/Solvated_Single_points ReactantsBandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.20659512; Eh
thumbnail.jpeg/7_membered_lactone/Solvated_Single_points TS_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.16962197; Eh
thumbnail.jpeg/7_membered_lactone/Solvated_Single_points Int_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.18662076; Eh
thumbnail.jpeg/7_membered_lactone/Solvated_Single_points Int_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.18566061; Eh
thumbnail.jpeg/7_membered_lactone/Solvated_Single_points Int_3Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.20927227; Eh
thumbnail.jpeg/7_membered_lactone/Solvated_Single_points TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.20468322; Eh
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.61786729; Eh
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points ReactantsBandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points ProductBandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.62626599; Eh
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points TS_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.59259565; Eh
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points Int_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.60400216; Eh
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