Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"doi:10.18419/darus-1172DaRUS2021-04-051Schnierle, 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, V1Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"doi:10.18419/darus-1172Schnierle, MarcBlickle, SvenjaFilippou, VasileiosRingenberg, Mark358283783 - SFB 1333DaRUSRingenberg, MarkRingenberg, Mark2020-12-10ChemistryThe 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.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, 1203310.1039/d0cc03805AMarc 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, 12033Abbreviations.rtfapplication/rtfCCDC.rtfapplication/rtfManuscript.pdfapplication/pdfSupporting_Information.pdfapplication/pdfac479a-ReFc.cifchemical/x-cifac484-ReCi.cifchemical/x-cifac488-Re.cifchemical/x-cifcheckcif_all.pdfapplication/pdfstams02-ReTCO.cifchemical/x-cifPES-1Fc-Minor.pngimage/pngPES_b.pngimage/pngPES_TCO.pngimage/pngorca.inpapplication/octet-streamorca_401.outapplication/octet-streamTPSS_iEDDA_TightSCF.allxyzapplication/octet-streamTPSS_iEDDA_TightSCF.gbwapplication/octet-streamTPSS_iEDDA_TightSCF.optapplication/octet-streamTPSS_iEDDA_TightSCF.relaxscanact.dattext/x-fixed-fieldTPSS_iEDDA_TightSCF.relaxscanscf.dattext/x-fixed-fieldTPSS_iEDDA_TightSCF.trjapplication/octet-streamTPSS_iEDDA_TightSCF.xyzchemical/x-xyzTPSS_iEDDA_TightSCF_atom75.outapplication/octet-streamTPSS_iEDDA_TightSCF_property.txttext/plainorca.inpapplication/octet-streamorca_401.outapplication/octet-streamTPSS_iEDDA_minor.allxyzapplication/octet-streamTPSS_iEDDA_minor.gbwapplication/octet-streamTPSS_iEDDA_minor.optapplication/octet-streamTPSS_iEDDA_minor.relaxscanact.dattext/x-fixed-fieldTPSS_iEDDA_minor.relaxscanscf.dattext/x-fixed-fieldTPSS_iEDDA_minor.trjapplication/octet-streamTPSS_iEDDA_minor.xyzchemical/x-xyzTPSS_iEDDA_minor_atom75.outapplication/octet-streamTPSS_iEDDA_minor_property.txttext/plainTPSS_iEDDA_TCO.xyzchemical/x-xyzorca.inpapplication/octet-streamorca_401.outapplication/octet-streamTPSS_iEDDA_L-ViFc.allxyzapplication/octet-streamTPSS_iEDDA_L-ViFc.gbwapplication/octet-streamTPSS_iEDDA_L-ViFc.optapplication/octet-streamTPSS_iEDDA_L-ViFc.relaxscanact.dattext/x-fixed-fieldTPSS_iEDDA_L-ViFc.relaxscanscf.dattext/x-fixed-fieldTPSS_iEDDA_L-ViFc.trjapplication/octet-streamTPSS_iEDDA_L-ViFc.xyzchemical/x-xyzTPSS_iEDDA_L-ViFc_property.txttext/plainorca.inpapplication/octet-streamorca_401.outapplication/octet-streamTPSS_iEDDA_Ph.xyzchemical/x-xyzTPSS_iEDDA_Ph_TightSCF.allxyzapplication/octet-streamTPSS_iEDDA_Ph_TightSCF.gbwapplication/octet-streamTPSS_iEDDA_Ph_TightSCF.optapplication/octet-streamTPSS_iEDDA_Ph_TightSCF.propapplication/octet-streamTPSS_iEDDA_Ph_TightSCF.relaxscanact.dattext/x-fixed-fieldTPSS_iEDDA_Ph_TightSCF.relaxscanscf.dattext/x-fixed-fieldTPSS_iEDDA_Ph_TightSCF.trjapplication/octet-streamTPSS_iEDDA_Ph_TightSCF.xyzchemical/x-xyzTPSS_iEDDA_Ph_TightSCF_atom75.outapplication/octet-streamTPSS_iEDDA_Ph_TightSCF_atom75_property.txttext/plainTPSS_iEDDA_Ph_TightSCF_property.txttext/plainorca.inpapplication/octet-streamorca_401.outapplication/octet-streamTPSS_iEDDA2_Ci.allxyzapplication/octet-streamTPSS_iEDDA2_Ci.gbwapplication/octet-streamTPSS_iEDDA2_Ci.relaxscanact.dattext/x-fixed-fieldTPSS_iEDDA2_Ci.relaxscanscf.dattext/x-fixed-fieldTPSS_iEDDA2_Ci.trjapplication/octet-streamTPSS_iEDDA2_Ci.xyzchemical/x-xyzTPSS_iEDDA2_Ci_atom75.outapplication/octet-streamTPSS_iEDDA2_Ci_property.txttext/plainorca.inpapplication/octet-streamorca_401.outapplication/octet-streamTPSS_iEDDA_TCO_TightSCF.allxyzapplication/octet-streamTPSS_iEDDA_TCO_TightSCF.gbwapplication/octet-streamTPSS_iEDDA_TCO_TightSCF.optapplication/octet-streamTPSS_iEDDA_TCO_TightSCF.relaxscanact.dattext/x-fixed-fieldTPSS_iEDDA_TCO_TightSCF.relaxscanscf.dattext/x-fixed-fieldTPSS_iEDDA_TCO_TightSCF.trjapplication/octet-streamTPSS_iEDDA_TCO_TightSCF.xyzchemical/x-xyzTPSS_iEDDA_TCO_TightSCF_atom75.outapplication/octet-streamTPSS_iEDDA_TCO_TightSCF_property.txttext/plainKinetics.pdfapplication/pdf1H-NMR-1AllylTMS-zoom.pdfapplication/pdf1H-NMR-1AllylTMS.pdfapplication/pdf1H-NMR-1Ci-zoom.pdfapplication/pdf1H-NMR-1Ci.pdfapplication/pdf1H-NMR-1TCO-zoom.pdfapplication/pdf1H-NMR-1TCO.pdfapplication/pdf1H-NMR-1Vinyl-zoom.pdfapplication/pdf1H-NMR-1Vinyl.pdfapplication/pdf1H-NMR-ViFc+TzPy.pdfapplication/pdf1H-NMR_1Fc-2.pdfapplication/pdf1H-NMR_1Fc.pdfapplication/pdf1H-NMR_1PhCCH.pdfapplication/pdf1H-NMR_1Quin.pdfapplication/pdf1H-NMR_Re.pdfapplication/pdfCOSY-1AllylTMS.pdfapplication/pdfCOSY-1Ci.pdfapplication/pdfCOSY-1Fc.pdfapplication/pdfCOSY-1TCO.pdfapplication/pdfCOSY-1Vinyl.pdfapplication/pdfCOSY-Re.pdfapplication/pdf