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

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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

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 18 of 18
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Jul-2018THFBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-232.278247223; Eh
thumbnail.jpeg18-Jul-2018I3_TpAg(N2CHCO2Et)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4637.93935649; Eh
thumbnail.jpeg18-Jul-2018N2CHCO2EtBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-415.673385500; Eh
thumbnail.jpeg18-Jul-2018N2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-109.452344644; Eh
thumbnail.jpeg18-Jul-2018I4_TpAg=carbeneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4528.44874152; Eh
thumbnail.jpeg18-Jul-2018I5_TpAgcarbene(CH4)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4568.94464288; Eh
thumbnail.jpeg18-Jul-2018productBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-346.785857742; Eh
thumbnail.jpeg18-Jul-2018I6_TpAg(product)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4569.04528996; Eh
thumbnail.jpeg18-Jul-2018TS2_P0methaneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4568.94290862; Eh
thumbnail.jpeg18-Jul-2018methaneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-40.4888420983; Eh
thumbnail.jpeg18-Jul-2018I1_TpAgTHFBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4454.55532093; Eh
thumbnail.jpeg18-Jul-2018TS1_N2estrBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4637.90176003; Eh
thumbnail.jpeg18-Jul-2018I2_TpAgBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4222.22973916; Eh
thumbnail.jpeg18-Jul-2018P1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4608.22917600; Eh
thumbnail.jpeg18-Jul-2018P2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4647.51422901; Eh
thumbnail.jpeg18-Jul-2018P6Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4686.80160107; Eh
thumbnail.jpeg18-Jul-2018S1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4647.51622365; Eh
thumbnail.jpeg18-Jul-2018T1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4686.80321249; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 18 of 18
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