DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis Collection home page

This paper describes computationally a catalytic Staudinger/Aza-Wittig reaction by the means of density functional theory (M06-2X-D3/def2-TZVP/SMD in dioxane).

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-109

This dataset derived results are published in:

Manuscript title: DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis

Journal: Tetrahedron

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 34
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Jan-2019N2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--109.530491920; Eh
thumbnail.jpeg28-Jan-2019H7C8N3O2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--623.712277708; Eh
thumbnail.jpeg28-Jan-2019H7C8NO2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--439.039664485; Eh
thumbnail.jpeg28-Jan-2019H9C13N3O2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--815.445976979; Eh
thumbnail.jpeg28-Jan-2019H9C13NO2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--630.775111208; Eh
thumbnail.jpeg28-Jan-2019CatalystFianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1035.07545457; Eh
thumbnail.jpeg28-Jan-2019Catalyst_oxideFianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1110.34435008; Eh
thumbnail.jpeg28-Jan-2019Sys1_T1Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Single point MinimumRM062X--1658.77152470; Eh
thumbnail.jpeg28-Jan-2019Sys1_T2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Single point MinimumRM062X--1658.78156460; Eh
thumbnail.jpeg28-Jan-2019Sys1_T3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1658.78579950; Eh
thumbnail.jpeg28-Jan-2019Sys1_T4Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1549.33564186; Eh
thumbnail.jpeg28-Jan-2019Sys1_T5Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1549.33220187; Eh
thumbnail.jpeg28-Jan-2019Sys1_I1Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1658.80450655; Eh
thumbnail.jpeg28-Jan-2019Sys1_I2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1658.78809302; Eh
thumbnail.jpeg28-Jan-2019Sys1_I3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1549.36276545; Eh
thumbnail.jpeg28-Jan-2019Sys1_I4Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1549.35563674; Eh
thumbnail.jpeg28-Jan-2019Sys2_T1Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1850.50685509; Eh
thumbnail.jpeg28-Jan-2019Sys2_T2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1850.51909049; Eh
thumbnail.jpeg28-Jan-2019Sys2_T3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1850.52125169; Eh
thumbnail.jpeg28-Jan-2019Sys2_T4Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1741.07092496; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 34
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