Data for: "Direct photochemical control of imine exchange reactions"

This dataset is all of the data produced which relates to the text "Direct photochemical control of imine exchange reactions" The data set is separated loosely into 1) Computational-data : All of the simulated data 2) Kinetics : All of the data which lead to the nmr-time monitored experiments, where samples were equilibrated then irradiated and heated 3) Photophysical-characterisation : All UV-VIS spectra and luminance spectra 4) Synthetic-data-and-charcterisation : the details of the synthetises, and the 1H NMR, 13C NMR, IR, Mass-Spec, and Elemental analysis data Generally within these folders, subfolders, subsubfolders etc. the folders contain zipped HTML copies of the lab notebooks, images of the graphs which result from them, and code which has generated them. Within further folders will be data which produces these graphs. The way to interact with the compressed HTML lab notebooks, is to unzip them, and then open the HTML files. Warning: The code for generating the graphs has not been cleaned up; it is presented as it was at time of publication. It will take some time for you to follow it, not because it is complex, but because it includes a lot of unnecessary diversions. Often I was working out how to process the data as I programmed them. Where to find this data for each figure is given as follows: Figure 1: -not data- Figure 2: .\photophysical-characterisation\Imines-UV-VIS Figure 3: .\Kinetics\Kinetic-main Figure 4: .\Kinetics\Kinetic-temperature Figure 5: .\Computational-data Figure S1: .\photophysical-characterisation\Amines-UV-VIS Figure S2: .\Kinetics\Supplementary-kinetic Figure S3: .\Kinetics\Supplementary-temperature-kinetic Figure S4: .\Computational-data Figure S5: .\Kinetics\Kinetic-main\nmr\A-4-20-1mnova.mnova Figure S6: .\Kinetics\Kinetic-main\nmr\A-4-21-1mnova.mnova Figure S7: .\Synthetic-data-and-characterisation\[compound-data]\1H-NMR Figure S8: .\Synthetic-data-and-characterisation\[compound-data]\1H-NMR Figure S9: .\photophysical-characterisation\LED-Luminence Figure S10: .\photophysical-characterisation\LED-Luminence Figure S11: -not data- Figure S12: -not data- Figure S13: .\Synthetic-data-and-characterisation\Characterisation_A-imine\1H-NMR Figure S14: .\Synthetic-data-and-characterisation\Characterisation_MA-imine\1H-NMR Figure S15: .\Synthetic-data-and-characterisation\Characterisation_DMMA-imine\1H-NMR Figure S16: .\Synthetic-data-and-characterisation\Characterisation_FLUR-imine\1H-NMR The dataset contains details of the following compounds: Article name: A-Imine IUPAC name: (E)-N-phenyl-1-(thieno[3,2-b]thiophen-2-yl)methanimine SMILES Code: C1(/N=C/C2=CC(SC=C3)=C3S2)=CC=CC=C1 SLN: C[2](N=[S=I]CC[8]=CC(SC=C[16])=C@16S@9)=CC=CC=C@3 InChI: 1S/C13H9NS2/c1-2-4-10(5-3-1)14-9-11-8-13-12(16-11)6-7-15-13/h1-9H/b14-9+ InChI key: FMENSGUUZYOJTA-NTEUORMPSA-N Article name: DMMA-Imine IUPAC name: (E)-N,N-dimethyl-4-((thieno[3,2-b]thiophen-2-ylmethylene)amino)aniline SMILES Code: CN(C)C1=CC=C(/N=C/C2=CC(SC=C3)=C3S2)C=C1 SLN: CN(C)C[1]=CC=C(N=[S=I]CC[9]=CC(SC=C[17])=C@17S@10)C=C@2 InChI: InChI=1S/C15H14N2S2/c1-17(2)12-5-3-11(4-6-12)16-10-13-9-15-14(19-13)7-8-18-15/h3-10H,1-2H3/b16-10+ InChI key: XWBXQJOJYSCJCK-MHWRWJLKSA-N Article name: FLUR-Imine IUPAC name: (E)-N-(9H-fluoren-2-yl)-1-(thieno[3,2-b]thiophen-2-yl)methanimine SMILES Code: C1(C=CC=C2)=C2C(C=CC(/N=C/C3=CC(SC=C4)=C4S3)=C5)=C5C1 SLN: C[1](C=CC=C[13])=C@13C(C=CC(N=[S=I]CC[16]=CC(SC=C[23])=C@23S@16)=C[8])=C@9C@2 InChI: InChI=1S/C20H13NS2/c1-2-4-17-13(3-1)9-14-10-15(5-6-18(14)17)21-12-16-11-20-19(23-16)7-8-22-20/h1-8,10-12H,9H2/b21-12+ InChI key: RSZKSUGPHCONDB-CIAFOILYSA-N Article name: MA-Imine IUPAC name: (E)-1-(thieno[3,2-b]thiophen-2-yl)-N-(p-tolyl)methanimine SMILES Code: CC1=CC=C(/N=C/C2=CC(SC=C3)=C3S2)C=C1 SLN: CC[1]=CC=C(N=[S=I]CC[9]=CC(SC=C[17])=C@17S@10)C=C@2 InChI: InChI=1S/C14H11NS2/c1-10-2-4-11(5-3-10)15-9-12-8-14-13(17-12)6-7-16-14/h2-9H,1H3/b15-9+ InChI key: XARWNOWDJRWLJY-OQLLNIDSSA-N IUPAC name: (E)-4-((thieno[3,2-b]thiophen-2-ylmethylene)amino)benzonitrile SMILES Code: N#CC1=CC=C(/N=C/C2=CC(SC=C3)=C3S2)C=C1 SLN: N#CC[5]=CC=C(N=[S=I]CC[8]=CC(SC=C[16])=C@16S@9)C=C@6 InChI: InChI=1S/C14H8N2S2/c15-8-10-1-3-11(4-2-10)16-9-12-7-14-13(18-12)5-6-17-14/h1-7,9H/b16-9+ InChI key: MTCNXZQWYYVDCG-CXUHLZMHSA-N IUPAC name: (E)-N-(4-methoxyphenyl)-1-(thieno[3,2-b]thiophen-2-yl)methanimine SMILES Code: COC1=CC=C(/N=C/C2=CC(SC=C3)=C3S2)C=C1 SLN: COC[5]=CC=C(N=[S=I]CC[8]=CC(SC=C[16])=C@16S@9)C=C@6 InChI: InChI=1S/C14H11NOS2/c1-16-11-4-2-10(3-5-11)15-9-12-8-14-13(18-12)6-7-17-14/h2-9H,1H3/b15-9+ InChI key: WIBJKKCQZPFCIZ-OQLLNIDSSA-N Article name: A-Amine IUPAC name: Benzenamine Common name: Aniline SMILES Code: NC1=CC=CC=C1 SLN: NC[2]=CC=CC=C@3 InChI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 InChI key: PAYRUJLWNCNPSJ-UHFFFAOYSA-N CAS no: 62-53-3 Article name: MA-Amine IUPAC name: 4-Aminotoluene Common name: p-toludine SMILES Code: NC1=CC=CC=C1 SLN: NC[2]=CC=CC=C@3 InChI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 InChI key: PAYRUJLWNCNPSJ-UHFFFAOYSA-N CAS no: 106-49-0 Article name: DMMA-Amine IUPAC name: N1,N1-dimethylbenzene-1,4-diamine SMILES Code: NC1=CC=C(N(C)C)C=C1 SLN: NC[2]=CC=C(N(C)C)C=C@3 InChI: InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 InChI key: BZORFPDSXLZWJF-UHFFFAOYSA-N CAS no: 99-98-9 Article name: FLUR-Amine IUPAC name: 9H-fluoren-2-amine SMILES Code: NC1=CC(CC2=C3C=CC=C2)=C3C=C1 SLN: NC[2]=CC(CC[8]=C[9]C=CC=C@9)=C(@10)C=C@3 InChI: InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2 InChI key: CFRFHWQYWJMEJN-UHFFFAOYSA-N CAS no: 153-78-6 IUPAC name: 4-aminobenzonitrile SMILES Code: NC1=CC=C(C#N)C=C1 SLN: NC[2]=CC=C(C#N)C=C@3 InChI: InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2 InChI key: YBAZINRZQSAIAY-UHFFFAOYSA-N CAS no: 873-74-5