Pd SAHCs on ECN for Suzuki cross-coupling

Pd atoms anchored on exfoliated graphitic carbon nitride (Pd‑ECN) capture the best of the worlds of the homogeneous and heterogeneous catalysts, comprising a solid catalyst that matches the high chemoselectivity and broad functional group tolerance of state‑of‑the‑art homogeneous catalysts for Suzuki couplings.

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This dataset derived results are published in:

Manuscript title: A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling

Journal: Nat. Nanotechnol.

DOI: 10.1038/s41565-018-0167-2

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegPd-ECN_TS2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle point---2152.09677131; eV
thumbnail.jpegPd-ECN_A1Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---2152.87498338; eV
thumbnail.jpegPd-ECN_cFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---2152.58508365; eV
thumbnail.jpegKBrFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4.57175591; eV
thumbnail.jpeg_B_-OHFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---66.28529421; eV
thumbnail.jpegPh-BrFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---74.00729242; eV
thumbnail.jpegPh-_B_-OHFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---140.08042040; eV
thumbnail.jpeg_B_-OH_2_H2OFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---95.69419934; eV
thumbnail.jpegPh-PhFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---145.04101725; eV
thumbnail.jpegPh-_B_-OH_2_H2OFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---170.03125961; eV
thumbnail.jpegPdTPP2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---449.74013221; eV
thumbnail.jpegTPPFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---222.31590790; eV
thumbnail.jpegH2OFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---14.21914418; eV
thumbnail.jpegPdTPP4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---895.27793215; eV
thumbnail.jpegPd-ECN_SAHCFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---1906.41374070; eV
thumbnail.jpegPd_atomFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---1.50156387; eV
thumbnail.jpegKOHFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---11.47454579; eV
thumbnail.jpegPd-TPP_TS2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---659.98145147; eV
thumbnail.jpegPd-TPP_TS3Fako, Edvinvasp; 5.4.4; 19Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---436.92592053; eV
thumbnail.jpegPd-TPP_TS4Fako, Edvinvasp; 5.4.4; 20Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle point---594.49066603; eV
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