Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-90

This dataset derived results are published in:

Manuscript title: Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.201807448

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegTHFBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-232.278247223; Eh
thumbnail.jpegI3_TpAg(N2CHCO2Et)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4637.93935649; Eh
thumbnail.jpegN2CHCO2EtBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-415.673385500; Eh
thumbnail.jpegN2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-109.452344644; Eh
thumbnail.jpegI4_TpAg=carbeneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4528.44874152; Eh
thumbnail.jpegI5_TpAgcarbene(CH4)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4568.94464288; Eh
thumbnail.jpegproductBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-346.785857742; Eh
thumbnail.jpegI6_TpAg(product)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4569.04528996; Eh
thumbnail.jpegTS2_P0methaneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4568.94290862; Eh
thumbnail.jpegmethaneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-40.4888420983; Eh
thumbnail.jpegI1_TpAgTHFBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4454.55532093; Eh
thumbnail.jpegTS1_N2estrBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4637.90176003; Eh
thumbnail.jpegI2_TpAgBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4222.22973916; Eh
thumbnail.jpegP1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4608.22917600; Eh
thumbnail.jpegP2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4647.51422901; Eh
thumbnail.jpegP6Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4686.80160107; Eh
thumbnail.jpegS1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4647.51622365; Eh
thumbnail.jpegT1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4686.80321249; Eh
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