A Metal-Free Synthesis of N-Aryl Carbamates under Ambient Conditions

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-3

This dataset derived results are published in:

Manuscript title: A Metal-Free Synthesis of N-Aryl Carbamates under Ambient Conditions

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.201504956

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/Aniline/Uncatalyzed/TS TS-Gaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--669.055307491; Eh
thumbnail.jpeg/Aniline/Uncatalyzed/Product Product-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--669.111827429; Eh
thumbnail.jpeg/Aniline/Uncatalyzed/AD AD-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--669.119578864; Eh
thumbnail.jpeg/Aniline/Reactants/Water Water-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--76.4159746493; Eh
thumbnail.jpeg/Aniline/Reactants/TBD TBD-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--438.672387190; Eh
thumbnail.jpeg/Aniline/Reactants/Carbonate Propylene_Carbonate-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--381.607577481; Eh
thumbnail.jpeg/Aniline/Reactants/Aniline Aniline-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--287.500108754; Eh
thumbnail.jpeg/Aniline/Catalyzed/Water/2_Water/Scan Scan-Gaussian; 09; EM64L-G09RevD.01Geometry optimization Minimum---0.472991347417; Eh
thumbnail.jpeg/Aniline/Catalyzed/Water/2_Water/TS TS-Water-Gaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--821.929548327; Eh
thumbnail.jpeg/Aniline/Catalyzed/Water/2_Water/Product Product-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--821.990039150; Eh
thumbnail.jpeg/Aniline/Catalyzed/Water/2_Water/AD AD-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--821.982125876; Eh
thumbnail.jpeg/Aniline/Catalyzed/TBD/TS2_freq TS2-freq-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D3--1107.80702412; Eh
thumbnail.jpeg/Aniline/Catalyzed/TBD/Int2 Int2-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D3--1107.80267324; Eh
thumbnail.jpeg/Aniline/Catalyzed/TBD/Final_Product Final-Product-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D3--669.107612504; Eh
thumbnail.jpeg/Aniline/Catalyzed/TBD/Int1 Int1-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1107.79889054; Eh
thumbnail.jpeg/Aniline/Catalyzed/TBD/TS2_opt TS2-opt-Gaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--1107.80702412; Eh
thumbnail.jpeg/Aniline/Catalyzed/TBD/TS1 TS1-Gaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--1107.78721681; Eh
thumbnail.jpeg/Aniline/Catalyzed/TBD/Int3 Int3-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D3--1107.80716653; Eh
thumbnail.jpeg/Aniline/Catalyzed/TBD/AD AD-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1107.81629772; Eh
thumbnail.jpeg/Aniline/Catalyzed/TBD/Product P+TBD-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1107.81485137; Eh
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