Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles" (ICPSR doi:10.18419/darus-1172)

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Part 2: Study Description
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Document Description

Citation

Title:

Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"

Identification Number:

doi:10.18419/darus-1172

Distributor:

DaRUS

Date of Distribution:

2021-04-05

Version:

1

Bibliographic Citation:

Schnierle, Marc; Blickle, Svenja; Filippou, Vasileios; Ringenberg, Mark, 2021, "Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"", https://doi.org/10.18419/darus-1172, DaRUS, V1

Study Description

Citation

Title:

Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"

Identification Number:

doi:10.18419/darus-1172

Authoring Entity:

Schnierle, Marc (Universität Stuttgart)

Blickle, Svenja (Universität Stuttgart)

Filippou, Vasileios (Universität Stuttgart)

Ringenberg, Mark (Universität Stuttgart)

Grant Number:

358283783 - SFB 1333

Distributor:

DaRUS

Access Authority:

Ringenberg, Mark

Depositor:

Ringenberg, Mark

Date of Deposit:

2020-12-10

Study Scope

Keywords:

Chemistry

Abstract:

The data contained within comes from the report concerning the coordination of rhenium complexes to tetrazine ligand in [ReCl(CO)3(TzPy)] [1] (TzPy = 3-(2-pyridyl)-1,2,4,5-tetrazine) and the rates of addition of different dienophiles to the tetrazine. Tetrazine coordination lowers the DS‡ contribution to DeltaG‡ for iEDDA addition.

Methodology and Processing

Sources Statement

Data Access

Notes:

CC BY Waiver

Other Study Description Materials

Related Publications

Citation

Identification Number:

10.1039/d0cc03805A

Bibliographic Citation:

Marc Schnierle, Svenja Blickle, Vasileios Filippou, Mark R. Ringenberg Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels–Alder (iEDDA) addition of dienophiles Chem. Commun., 2020, 56, 12033

Other Study-Related Materials

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1H-NMR-1AllylTMS.pdf

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application/pdf

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1H-NMR-1AllylTMS-zoom.pdf

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1H-NMR-1Ci.pdf

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1H-NMR-1Ci-zoom.pdf

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1H-NMR_1Fc-2.pdf

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1H-NMR_1Fc.pdf

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1H-NMR_1PhCCH.pdf

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1H-NMR_1Quin.pdf

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1H-NMR-1TCO.pdf

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1H-NMR-1TCO-zoom.pdf

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1H-NMR-1Vinyl.pdf

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1H-NMR-1Vinyl-zoom.pdf

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application/pdf

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1H-NMR_Re.pdf

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1H-NMR-ViFc+TzPy.pdf

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Abbreviations.rtf

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ac479a-ReFc.cif

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chemical/x-cif

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ac484-ReCi.cif

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chemical/x-cif

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ac488-Re.cif

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chemical/x-cif

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CCDC.rtf

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application/rtf

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checkcif_all.pdf

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COSY-1AllylTMS.pdf

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application/pdf

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COSY-1Ci.pdf

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application/pdf

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COSY-1Fc.pdf

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application/pdf

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COSY-1TCO.pdf

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application/pdf

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COSY-1Vinyl.pdf

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application/pdf

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COSY-Re.pdf

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Kinetics.pdf

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Manuscript.pdf

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orca_401.out

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orca_401.out

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orca_401.out

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orca_401.out

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orca_401.out

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orca_401.out

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orca.inp

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orca.inp

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orca.inp

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orca.inp

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orca.inp

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PES-1Fc-Minor.png

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image/png

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PES_b.png

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image/png

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PES_TCO.png

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image/png

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stams02-ReTCO.cif

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chemical/x-cif

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Supporting_Information.pdf

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application/pdf

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TPSS_iEDDA2_Ci_property.txt

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TPSS_iEDDA2_Ci.relaxscanact.dat

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TPSS_iEDDA2_Ci.relaxscanscf.dat

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TPSS_iEDDA2_Ci.trj

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TPSS_iEDDA2_Ci.xyz

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TPSS_iEDDA_L-ViFc_property.txt

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TPSS_iEDDA_L-ViFc.relaxscanact.dat

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text/x-fixed-field

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TPSS_iEDDA_L-ViFc.relaxscanscf.dat

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TPSS_iEDDA_L-ViFc.trj

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TPSS_iEDDA_L-ViFc.xyz

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TPSS_iEDDA_minor_property.txt

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TPSS_iEDDA_minor.relaxscanact.dat

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TPSS_iEDDA_minor.relaxscanscf.dat

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TPSS_iEDDA_minor.trj

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TPSS_iEDDA_minor.xyz

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TPSS_iEDDA_Ph_TightSCF_atom75.out

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TPSS_iEDDA_Ph_TightSCF.prop

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TPSS_iEDDA_Ph_TightSCF_property.txt

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TPSS_iEDDA_Ph_TightSCF.relaxscanact.dat

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TPSS_iEDDA_Ph_TightSCF.relaxscanscf.dat

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TPSS_iEDDA_Ph_TightSCF.trj

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TPSS_iEDDA_Ph_TightSCF.xyz

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TPSS_iEDDA_Ph.xyz

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TPSS_iEDDA_TCO_TightSCF.allxyz

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TPSS_iEDDA_TCO_TightSCF_property.txt

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TPSS_iEDDA_TCO_TightSCF.relaxscanact.dat

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TPSS_iEDDA_TCO_TightSCF.relaxscanscf.dat

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text/x-fixed-field

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TPSS_iEDDA_TCO_TightSCF.trj

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TPSS_iEDDA_TCO_TightSCF.xyz

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TPSS_iEDDA_TCO.xyz

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TPSS_iEDDA_TightSCF.allxyz

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TPSS_iEDDA_TightSCF_atom75.out

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TPSS_iEDDA_TightSCF.gbw

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TPSS_iEDDA_TightSCF.opt

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TPSS_iEDDA_TightSCF_property.txt

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text/plain

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TPSS_iEDDA_TightSCF.relaxscanact.dat

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text/x-fixed-field

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TPSS_iEDDA_TightSCF.relaxscanscf.dat

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text/x-fixed-field

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TPSS_iEDDA_TightSCF.trj

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application/octet-stream

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TPSS_iEDDA_TightSCF.xyz

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chemical/x-xyz