Trichloromethylation_of_acylpyridines

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-48

This dataset derived results are published in:

Manuscript title: Computational Characterization of the Mechanism for the Light-Driven Catalytic Trichloromethylation Of Acylpyridines

Journal: Organic & Biomolecular Chemistry

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegTSmajor_d_phenylFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3829.51572130; Eh
thumbnail.jpegTSminor_d_phenylFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3829.50736302; Eh
thumbnail.jpegTSmajor_c_phenylFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3829.51665934; Eh
thumbnail.jpeg7minor_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDlanl2dz; 6-31+g(d)-3947.42294477; Eh
thumbnail.jpeg7major_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDlanl2dz; 6-31+g(d)-3947.42424765; Eh
thumbnail.jpeg6minor_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUwB97XDlanl2dz; 6-31+g(d)-3947.55526035; Eh
thumbnail.jpeg6major_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUwB97XDlanl2dz; 6-31+g(d)-3947.55722534; Eh
thumbnail.jpegTSminor_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUwB97XDlanl2dz; 6-31+g(d)-3947.49341775; Eh
thumbnail.jpegTSmajor_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUwB97XDlanl2dz; 6-31+g(d)-3947.49754039; Eh
thumbnail.jpeg9_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUwB97XDlanl2dz; 6-31+g(d)-2528.74630347; Eh
thumbnail.jpeg8_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUwB97XDlanl2dz; 6-31+g(d)-2528.82745763; Eh
thumbnail.jpeg5_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDlanl2dz; 6-31+g(d)-2528.91819204; Eh
thumbnail.jpegTSPAFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDlanl2dz; 6-31+g(d)-2856.21677656; Eh
thumbnail.jpeg4_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDlanl2dz; 6-31+g(d)-2529.39739093; Eh
thumbnail.jpegTSminor_c_phenylFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3829.50950985; Eh
thumbnail.jpegTSminor_d_solvFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUwB97XDlanl2dz; 6-31+g(d)-4647.77025491; Eh
thumbnail.jpegTSmajor_d_solvFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUwB97XDlanl2dz; 6-31+g(d)-4647.77621153; Eh
thumbnail.jpegTSmajor_tbu_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3868.82383426; Eh
thumbnail.jpeg6minor_tbu_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3868.88559260; Eh
thumbnail.jpeg6major_tbu_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3868.88823647; Eh
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