Computationally-guided design of a readily assembled phosphite-thioether ligand for a broad range of Pd-catalyzed asymmetric allylic substitutions

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Manuscript title: Computationally-guided design of a readily assembled phosphitethioether ligand for a broad range of Pd-catalyzed asymmetric allylic substitutions

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg2_6-diisopropylphenylthioether_S2_NH3_TS_endo_SBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-3131.62211282; Eh
thumbnail.jpeg2,6-diisopropylphenylthioether_S2_NH3_TS_endoBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-3131.60902533; Eh
thumbnail.jpeg2_6-diisopropylphenylthioether_S2_NH3_TS_endo_S_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3131.62015342; Eh
thumbnail.jpeg2_6-diisopropylphenylthioether_S2_NH3_TS_endo_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3131.60614250; Eh
thumbnail.jpeg2_6-diisopropylphenylthioether_S2_NH3_TS_exoBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-3131.61202681; Eh
thumbnail.jpeg2_6-diisopropylphenylthioether_S2_NH3_TS_exo_SBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-3131.62136134; Eh
thumbnail.jpeg2_6-diisopropylphenylthioether_S2_NH3_TS_exo_S_transSBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3131.61990793; Eh
thumbnail.jpeg2_6-diisopropylphenylthioether_S2_NH3_TS_exo_transSBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3131.60992830; Eh
thumbnail.jpegL8b_S2_NH3_TS_endo_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3203.00943820; Eh
thumbnail.jpegL8b_S2_NH3_TS_exo_S_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3203.01254552; Eh
thumbnail.jpegL8b_S2_NH3_TS_exo_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3203.01826186; Eh
thumbnail.jpegL8b_S2_NH3_TS_endoBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-3203.01103320; Eh
thumbnail.jpegL8b_S2_NH3_TS_endo_S_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3203.01728000; Eh
thumbnail.jpegL8b_S2_NH3_TS_exoBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-3203.01399456; Eh
thumbnail.jpegL8b_S2_NH3_TS_endo_SBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-3203.01914703; Eh
thumbnail.jpegL8b_S2_NH3_TS_exo_SBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-3203.02007890; Eh
thumbnail.jpegL5c_S1_DMM_olefin_exo_SBiosca, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--
thumbnail.jpegL5c_S1_DMM_olefin_exoBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3758.99872369; Eh
thumbnail.jpegL5c_S1_DMM_olefin_exo_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3759.00103219; Eh
thumbnail.jpegL5c_S1_DMM_olefin_exo_S_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3758.99905835; Eh
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