Synthesis and Electronic Properties of Length-Defined 9,10-Anthrylene Butadiynylene Oligomers
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1 Supporting Information Synthesis and Electronic Properties of Length-Defined 9,10-Anthrylene Butadiynylene Oligomers Maiko Nagaoka, 1 Eiji Tsurumaki, 1 Mai Nishiuchi, 2 Tetsuo Iwanaga, 2 Shinji Toyota 1 * 1 Department of Chemistry, School of Science, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo , Japan 2 Department of Chemistry, Faculty of Science, Okayama University of Science, 1 1 Ridaicho, Kita-ku, Okayama , Japan Table of Contents 1. X-Ray Analysis S2 2. UV-Vis and Fluorescence Spectra S4 3. Cyclic Voltammograms S7 4. DFT Calculations S8 5. References S25 6. NMR Charts S26 S1
2 1. X-Ray Analysis S1,S2) (a) Figure S1. ORTEP drawings of the two independent molecules with thermal ellipsoids at 50% probability (a) and packing diagrams (b) of 4c. S2
3 (Continued) (b) (b) (expanded) 2.62 A Figure S1. ORTEP drawings of the two independent molecules with thermal ellipsoids at 50% probability (a) and packing diagrams (b) of 4c. S3
4 2. UV-Vis and Fluorescence Spectra Figure S2. UV-Vis absorption (solid lines) and fluorescence (broken lines) spectra of (a) 4a ( mol L 1 ), (b) 4b ( mol L 1 ), (c) 4c ( mol L 1 ), (d) 4d ( mol L 1 ), (e) 4e ( mol L 1 ), and (f) 4f ( mol L 1 ) in toluene. S4
5 0.6 (a) (b)! (10 5 *L*mol /1 *cm /1 ) Fluorescence%intensity% "*(nm) !%(nm) Figure S3. UV-vis (a) and fluorescence spectra(b) of 4b in various solvents. Figure S4. UV-Vis absorption (solid lines) and fluorescence (broken lines) spectra of (a) 4b(H) ( mol L 1 ) and (b) 4c(H) ( mol L 1 ) in toluene. Table S1. UV-Vis Absorption and Fluorescence Properties of 4b(H) and 4c(H). l max (nm) e l em (nm) l ex (nm) Stokes Shift (ev) F f 4b(H) c(H) 568 (sh) S5
6 2.8 (a) t-bu (i-pr) 3 Si Si(i-Pr) 3 n E g (ev) 2.4 t-bu x = 4n 2.0 y =#3.7741#(1/x)#+# R 2 =# / x (b) Figure S5. Correlations of the optical HOMO-LUMO gaps E g onset determined from the absorption onset. (a) E g onset vs 1/x (x: minimum number of multiple bonds between the terminal sp carbons). (b) E g onset vs n (n: number of anthracene units). S6
7 3. Cyclic Voltammograms Figure S6. Cyclic voltammograms of 4a d in CH 2 Cl 2. S7
8 4. DFT Calculations S3) Me 3 Si SiMe 3 n 1 4a f(h) a: n = 1, b: n = 2, c: n = 3 d: n = 4, e: n = 5, f: n = 6 4a(H) 4b(H) 4c(H) Figure S7. Optimized structures of model compounds 4a f(h) (SiMe 3 model) at the B3LYP/6-31G(d) level. Two views are shown for each compound. S8
9 (Continued) 4d(H) 4e(H) 4f(H) Figure S7. Optimized structures of model compounds 4a f(h) (SiMe 3 model) at the B3LYP/6-31G(d) level. Two views are shown for each compound. S9
10 ev 4a(H) 4b(H) 4c(H) 4d(H) 4e(H) 4f(H) Figure S8. HOMO and LUMO plots and MO diagrams of 4a f(h) (SiMe 3 model) calculated at the B3LYP/6-31G(d) level. S10
11 Table S2. Coordinates of 4a at B3LYP/6-31G(d) Level Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S11
12 Sum of electronic and zero-point energies = (a.u.) Number of imaginary frequencies: 0 Table S3. Coordinates of 4b at B3LYP/6-31G(d) Level Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S12
13 Sum of electronic and zero-point energies = (a.u.) Number of imaginary frequencies: 0 Table S4. Coordinates of 4c at B3LYP/6-31G(d) Level Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S13
14 S14
15 Sum of electronic and zero-point energies = (a.u.) Number of imaginary frequencies: 0 Table S5. Coordinates of 4d at B3LYP/6-31G(d) Level Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S15
16 S16
17 S17
18 Sum of electronic and zero-point energies = (a.u.) Number of imaginary frequencies: 0 Table S6. Coordinates of 4e at B3LYP/6-31G(d) level Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S18
19 S19
20 S20
21 Sum of electronic and zero-point energies = (a.u.) Number of imaginary frequencies: 0 Table S7. Coordinates of 4f at B3LYP/6-31G(d) Level Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S21
22 S22
23 S23
24 Sum of electronic and zero-point energies = (a.u.) Number of imaginary frequencies: 0 S24
25 5. References S1) Yadokari-XG, Software for Crystal Structure Analyses, Wakita, K S2) a) SHELXS-2013, Program for Crystal Structure Solution, Sheldrick, G. M. University of Göttingen, Germany, 2013; B) SHELXL-2013, Program for Crystal Structure Refinement, Sheldrick, G. M. University of Göttingen, Germany, S3) Gaussian 09, Revision C.01, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J., Gaussian, Inc., Wallingford CT, S25
26 abundance Filename = MN TIPSTMS_ Author = delta Experiment = proton.jxp Sample_Id = MN TIPSTMS Solvent = CHLOROFORM-D Creation_Time = 29-JUL :07:00 Revision_Time = 8-FEB :39:54 Current_Time = 8-FEB :41:06 Comment = single_pulse Data_Format = 1D REAL Dim_Size = Dim_Title Dim_Units = [ppm] Dimensions = X Spectrometer = JNM-ECZ500R/S1 abundance X : parts per Million : Proton X : parts per Million : Proton Field_Strength = [T] (500[M X_Acq_Duration = [s] X_Domain = 1H X_Freq X_Offset X_Points = X_Prescans = 1 X_Resolution = [Hz] X_Sweep = [kHz] X_Sweep_Clipped = [kHz] Irr_Domain Irr_Freq Irr_Offset Tri_Domain Tri_Freq Tri_Offset Clipped Decimation_Reg = r: 1346( 1345),g: 52 Scans = 8 Total_Scans = 8 Relaxation_Delay = 5[s] Recvr_Gain = 36 Temp_Get = 25[dC] X_90_Width = 11.08[us] X_Acq_Time = [s] X_Angle = 45[deg] X_Atn = 3.3[dB] X_Pulse = 5.54[us] Irr_Mode = Off Tri_Mode = Off Comment_1 = *** Pulse *** Comment_111 = *** presat_time *** Comment_201 = *** obs_dante_presatu Comment_202 = *** irr_ preaturation Comment_203 = *** tri_ preaturation Comment_7 = *** Pulse Delay *** Dante_Loop = 500 Dante_Presat Figure S9. 1 H NMR spectra of 5 in CDCl 3. (top:full, bottom:aromatic region) S26
27 (thousandths) (millionths) X : parts per Million : Carbon13 X : parts per Million : Carbon Figure S C NMR spectra of 5 in CDCl 3. (top:full, bottom:aromatic region) S Filename = MN TIPSTMS Author = delta Experiment = carbon.jxp Sample_Id = MN TIPSTMS Solvent = CHLOROFORM-D Creation_Time = 21-FEB :29: Revision_Time = 8-FEB :45: Current_Time = 8-FEB :46: Comment = single pulse decou Data_Format = 1D COMPLEX Dim_Size = Dim_Title = Carbon13 Dim_Units = [ppm] Dimensions = X Spectrometer = JNM-ECZ500R/S1 Field_Strength = [T] (50 X_Acq_Duration = [s] X_Domain = 13C X_Freq = [MHz] X_Offset = 100[ppm] X_Points = X_Prescans = 4 X_Resolution = [Hz] X_Sweep = [kHz] X_Sweep_Clipped = 31.25[kHz] Irr_Domain Irr_Freq Irr_Offset Clipped Decimation_Reg = r: 160( 159),g: 37 Scans = 256 Total_Scans = 256 Relaxation_Delay = 2[s] Recvr_Gain = 16 Temp_Get = 19.8[dC] X_90_Width = 10.67[us] X_Acq_Time = [s] X_Angle = 30[deg] X_Atn = 9.8[dB] X_Pulse = [us] Irr_Atn_Dec = [dB] Irr_Atn_Dec_Calc = [dB] Irr_Atn_Dec_Default_Calc = [dB] Irr_Atn_Noe = [dB] Irr_Dec_Bandwidth_Hz = [kHz] Irr_Dec_Bandwidth_Ppm = [ppm] Irr_Dec_Freq Irr_Dec_Merit_Factor = 2.2 Irr_Decoupling = TRUE Irr_Noe = TRUE Irr_Noise = WALTZ Irr_Offset_Default Irr_Pwidth = 92[us]
28 abundance abundance X : parts per Million : Proton X : parts per Million : Proton Figure S11. 1 H NMR spectra of 4a in CDCl 3. (top:full, bottom:aromatic region) S Filename = MN TIPSTIPS Author = delta Experiment = proton.jxp Sample_Id = MN TIPSTIPS Solvent = CHLOROFORM-D Creation_Time = 29-AUG :41:12 Revision_Time = 8-FEB :00:50 Current_Time = 8-FEB :01:13 Comment = single_pulse Data_Format = 1D REAL Dim_Size = Dim_Title Dim_Units = [ppm] Dimensions = X Spectrometer = JNM-ECZ500R/S1 Field_Strength = [T] (500[M X_Acq_Duration = [s] X_Domain = 1H X_Freq X_Offset X_Points = X_Prescans = 1 X_Resolution = [Hz] X_Sweep = [kHz] X_Sweep_Clipped = [kHz] Irr_Domain Irr_Freq Irr_Offset Tri_Domain Tri_Freq Tri_Offset Clipped Decimation_Reg = r: 1346( 1345),g: 52 Scans = 8 Total_Scans = 8 Relaxation_Delay = 5[s] Recvr_Gain = 36 Temp_Get = 25.1[dC] X_90_Width = 11.08[us] X_Acq_Time = [s] X_Angle = 45[deg] X_Atn = 3.3[dB] X_Pulse = 5.54[us] Irr_Mode = Off Tri_Mode = Off Comment_1 = *** Pulse *** Comment_111 = *** presat_time *** Comment_201 = *** obs_dante_presatu Comment_202 = *** irr_ preaturation Comment_203 = *** tri_ preaturation Comment_7 = *** Pulse Delay *** Dante_Loop = 500 Dante_Presat
29 (thousandths) (thousandths) X : parts per Million : Carbon13 X : parts per Million : Carbon Figure S C NMR spectra of 4a in CDCl 3. (top:full, bottom:aromatic region) S Filename = MN TIPSTIP Author = delta Experiment = carbon.jxp Sample_Id = MN TIPSTIP Solvent = CHLOROFORM-D Creation_Time = 20-FEB :51: Revision_Time = 8-FEB :19: Current_Time = 8-FEB :24: Comment = single pulse decou Data_Format = 1D COMPLEX Dim_Size = Dim_Title = Carbon13 Dim_Units = [ppm] Dimensions = X Spectrometer = JNM-ECZ500R/S1 Field_Strength = [T] (50 X_Acq_Duration = [s] X_Domain = 13C X_Freq = [MHz] X_Offset = 100[ppm] X_Points = X_Prescans = 4 X_Resolution = [Hz] X_Sweep = [kHz] X_Sweep_Clipped = 31.25[kHz] Irr_Domain Irr_Freq Irr_Offset Clipped Decimation_Reg = r: 160( 159),g: 37 Scans = 384 Total_Scans = 384 Relaxation_Delay = 2[s] Recvr_Gain = 36 Temp_Get = 20.6[dC] X_90_Width = 10.67[us] X_Acq_Time = [s] X_Angle = 30[deg] X_Atn = 9.8[dB] X_Pulse = [us] Irr_Atn_Dec = [dB] Irr_Atn_Dec_Calc = [dB] Irr_Atn_Dec_Default_Calc = [dB] Irr_Atn_Noe = [dB] Irr_Dec_Bandwidth_Hz = [kHz] Irr_Dec_Bandwidth_Ppm = [ppm] Irr_Dec_Freq Irr_Dec_Merit_Factor = 2.2 Irr_Decoupling = TRUE Irr_Noe = TRUE Irr_Noise = WALTZ Irr_Offset_Default Irr_Pwidth = 92[us]
30 abundance Filename = MN TIPSH_Prot Author = delta Experiment = proton.jxp Sample_Id = MN TIPSH Solvent = CHLOROFORM-D Creation_Time = 22-AUG :50:38 Revision_Time = 8-FEB :54:38 Current_Time = 8-FEB :54:59 Comment = single_pulse Data_Format = 1D REAL Dim_Size = Dim_Title Dim_Units = [ppm] Dimensions = X Spectrometer = JNM-ECZ500R/S1 abundance X : parts per Million : Proton X : parts per Million : Proton Figure S13. 1 H NMR spectra of 7 in CDCl 3. (top:full, bottom:aromatic region) S30 Field_Strength = [T] (500[M X_Acq_Duration = [s] X_Domain = 1H X_Freq X_Offset X_Points = X_Prescans = 1 X_Resolution = [Hz] X_Sweep = [kHz] X_Sweep_Clipped = [kHz] Irr_Domain Irr_Freq Irr_Offset Tri_Domain Tri_Freq Tri_Offset Clipped Decimation_Reg = r: 1346( 1345),g: 52 Scans = 8 Total_Scans = 8 Relaxation_Delay = 5[s] Recvr_Gain = 46 Temp_Get = 26.6[dC] X_90_Width = 11.53[us] X_Acq_Time = [s] X_Angle = 45[deg] X_Atn = 3.3[dB] X_Pulse = 5.765[us] Irr_Mode = Off Tri_Mode = Off Comment_1 = *** Pulse *** Comment_111 = *** presat_time *** Comment_201 = *** obs_dante_presatu Comment_202 = *** irr_ preaturation Comment_203 = *** tri_ preaturation Comment_7 = *** Pulse Delay *** Dante_Loop = 500 Dante_Presat
31 (thousandths) (thousandths) X : parts per Million : Carbon13 X : parts per Million : Carbon Figure S C NMR spectra of 7 in CDCl 3. (top:full, bottom:aromatic region) S Filename = MN TIPSH_C Author = delta Experiment = carbon.jxp Sample_Id = MN TIPSH Solvent = CHLOROFORM-D Creation_Time = 22-AUG :27: Revision_Time = 8-FEB :59: Current_Time = 8-FEB :00: Comment = single pulse decou Data_Format = 1D COMPLEX Dim_Size = Dim_Title = Carbon13 Dim_Units = [ppm] Dimensions = X Spectrometer = JNM-ECZ500R/S1 Field_Strength = [T] (50 X_Acq_Duration = [s] X_Domain = 13C X_Freq = [MHz] X_Offset = 100[ppm] X_Points = X_Prescans = 4 X_Resolution = [Hz] X_Sweep = [kHz] X_Sweep_Clipped = 31.25[kHz] Irr_Domain Irr_Freq Irr_Offset Clipped = TRUE Decimation_Reg = r: 160( 159),g: 37 Scans = 744 Total_Scans = 744 Relaxation_Delay = 2[s] Recvr_Gain = 36 Temp_Get = 26.8[dC] X_90_Width = 11.26[us] X_Acq_Time = [s] X_Angle = 30[deg] X_Atn = 9.8[dB] X_Pulse = [us] Irr_Atn_Dec = [dB] Irr_Atn_Dec_Calc = [dB] Irr_Atn_Dec_Default_Calc = [dB] Irr_Atn_Noe = [dB] Irr_Dec_Bandwidth_Hz = [kHz] Irr_Dec_Bandwidth_Ppm = [ppm] Irr_Dec_Freq Irr_Dec_Merit_Factor = 2.2 Irr_Decoupling = TRUE Irr_Noe = TRUE Irr_Noise = WALTZ Irr_Offset_Default Irr_Pwidth = 92[us]
32 abundance Filename = MN TMSH_Proto Author = delta Experiment = proton.jxp Sample_Id = MN TMSH Solvent = CHLOROFORM-D Creation_Time = 22-AUG :07:13 Revision_Time = 8-FEB :05:30 Current_Time = 8-FEB :06:03 Comment = single_pulse Data_Format = 1D REAL Dim_Size = Dim_Title Dim_Units = [ppm] Dimensions = X Spectrometer = JNM-ECZ500R/S1 abundance X : parts per Million : Proton 2.03 X : parts per Million : Proton Figure S15. 1 H NMR spectra of 8 in CDCl 3. (top:full, bottom:aromatic region) S32 Field_Strength = [T] (500[M X_Acq_Duration = [s] X_Domain = 1H X_Freq X_Offset X_Points = X_Prescans = 1 X_Resolution = [Hz] X_Sweep = [kHz] X_Sweep_Clipped = [kHz] Irr_Domain Irr_Freq Irr_Offset Tri_Domain Tri_Freq Tri_Offset Clipped Decimation_Reg = r: 1346( 1345),g: 52 Scans = 8 Total_Scans = 8 Relaxation_Delay = 5[s] Recvr_Gain = 56 Temp_Get = 26.8[dC] X_90_Width = 11.53[us] X_Acq_Time = [s] X_Angle = 45[deg] X_Atn = 3.3[dB] X_Pulse = 5.765[us] Irr_Mode = Off Tri_Mode = Off Comment_1 = *** Pulse *** Comment_111 = *** presat_time *** Comment_201 = *** obs_dante_presatu Comment_202 = *** irr_ preaturation Comment_203 = *** tri_ preaturation Comment_7 = *** Pulse Delay *** Dante_Loop = 500 Dante_Presat
33 abundance Filename = MN mer_Pro Author = delta Experiment = proton.jxp Sample_Id = MN mer Solvent = CHLOROFORM-D Creation_Time = 6-DEC :59:26 Revision_Time = 8-FEB :10:20 Current_Time = 8-FEB :10:49 Comment = single_pulse Data_Format = 1D REAL Dim_Size = Dim_Title Dim_Units = [ppm] Dimensions = X Spectrometer = JNM-ECZ500R/S1 abundance X : parts per Million : Proton X : parts per Million : Proton Figure S16. 1 H NMR spectra of 4b in CDCl 3. (top:full, bottom:aromatic region) S33 Field_Strength = [T] (500[M X_Acq_Duration = [s] X_Domain = 1H X_Freq X_Offset X_Points = X_Prescans = 1 X_Resolution = [Hz] X_Sweep = [kHz] X_Sweep_Clipped = [kHz] Irr_Domain Irr_Freq Irr_Offset Tri_Domain Tri_Freq Tri_Offset Clipped Decimation_Reg = r: 1346( 1345),g: 52 Scans = 8 Total_Scans = 8 Relaxation_Delay = 5[s] Recvr_Gain = 36 Temp_Get = 20.1[dC] X_90_Width = 12.12[us] X_Acq_Time = [s] X_Angle = 45[deg] X_Atn = 3.3[dB] X_Pulse = 6.06[us] Irr_Mode = Off Tri_Mode = Off Comment_1 = *** Pulse *** Comment_111 = *** presat_time *** Comment_201 = *** obs_dante_presatu Comment_202 = *** irr_ preaturation Comment_203 = *** tri_ preaturation Comment_7 = *** Pulse Delay *** Dante_Loop = 500 Dante_Presat
34 (thousandths) (thousandths) X : parts per Million : Carbon13 X : parts per Million : Carbon Figure S C NMR spectra of 4b in CDCl 3. (top:full, bottom:aromatic region) S Filename = MN dimer Author = delta Experiment = carbon.jxp Sample_Id = MN dimer Solvent = CHLOROFORM-D Creation_Time = 3-NOV :38: Revision_Time = 8-FEB :15: Current_Time = 8-FEB :16: Comment = single pulse decou Data_Format = 1D COMPLEX Dim_Size = Dim_Title = Carbon13 Dim_Units = [ppm] Dimensions = X Spectrometer = JNM-ECZ500R/S1 Field_Strength = [T] (50 X_Acq_Duration = [s] X_Domain = 13C X_Freq = [MHz] X_Offset = 100[ppm] X_Points = X_Prescans = 4 X_Resolution = [Hz] X_Sweep = [kHz] X_Sweep_Clipped = 31.25[kHz] Irr_Domain Irr_Freq Irr_Offset Clipped = TRUE Decimation_Reg = r: 160( 159),g: 37 Scans = 2000 Total_Scans = 2000 Relaxation_Delay = 2[s] Recvr_Gain = 56 Temp_Get = 19.5[dC] X_90_Width = 10.67[us] X_Acq_Time = [s] X_Angle = 30[deg] X_Atn = 9.8[dB] X_Pulse = [us] Irr_Atn_Dec = [dB] Irr_Atn_Dec_Calc = [dB] Irr_Atn_Dec_Default_Calc = [dB] Irr_Atn_Noe = [dB] Irr_Dec_Bandwidth_Hz = [kHz] Irr_Dec_Bandwidth_Ppm = [ppm] Irr_Dec_Freq Irr_Dec_Merit_Factor = 2.2 Irr_Decoupling = TRUE Irr_Noe = TRUE Irr_Noise = WALTZ Irr_Offset_Default Irr_Pwidth = 92[us]
35 abundance Filename = Mn mer_Pro Author = delta Experiment = proton.jxp Sample_Id = Mn mer Solvent = CHLOROFORM-D Creation_Time = 13-DEC :21:04 Revision_Time = 8-FEB :20:36 Current_Time = 8-FEB :21:12 Comment = single_pulse Data_Format = 1D REAL Dim_Size = Dim_Title Dim_Units = [ppm] Dimensions = X Spectrometer = JNM-ECZ500R/S1 abundance X : parts per Million : Proton X : parts per Million : Proton Figure S18. 1 H NMR spectra of 4c in CDCl 3. (top:full, bottom:aromatic region) S35 Field_Strength = [T] (500[M X_Acq_Duration = [s] X_Domain = 1H X_Freq X_Offset X_Points = X_Prescans = 1 X_Resolution = [Hz] X_Sweep = [kHz] X_Sweep_Clipped = [kHz] Irr_Domain Irr_Freq Irr_Offset Tri_Domain Tri_Freq Tri_Offset Clipped Decimation_Reg = r: 1346( 1345),g: 52 Scans = 8 Total_Scans = 8 Relaxation_Delay = 5[s] Recvr_Gain = 36 Temp_Get = 20.3[dC] X_90_Width = 12.12[us] X_Acq_Time = [s] X_Angle = 45[deg] X_Atn = 3.3[dB] X_Pulse = 6.06[us] Irr_Mode = Off Tri_Mode = Off Comment_1 = *** Pulse *** Comment_111 = *** presat_time *** Comment_201 = *** obs_dante_presatu Comment_202 = *** irr_ preaturation Comment_203 = *** tri_ preaturation Comment_7 = *** Pulse Delay *** Dante_Loop = 500 Dante_Presat
36 (thousandths) (thousandths) X : parts per Million : Carbon13 X : parts per Million : Carbon Figure S C NMR spectra of 4c in CDCl 3.(top:full, bottom:aromatic region) S Filename = MN mer Author = delta Experiment = carbon.jxp Sample_Id = MN mer Solvent = CHLOROFORM-D Creation_Time = 5-NOV :19: Revision_Time = 8-FEB :30: Current_Time = 8-FEB :31: Comment = single pulse decou Data_Format = 1D COMPLEX Dim_Size = Dim_Title = Carbon13 Dim_Units = [ppm] Dimensions = X Spectrometer = JNM-ECZ500R/S1 Field_Strength = [T] (50 X_Acq_Duration = [s] X_Domain = 13C X_Freq = [MHz] X_Offset = 100[ppm] X_Points = X_Prescans = 4 X_Resolution = [Hz] X_Sweep = [kHz] X_Sweep_Clipped = 31.25[kHz] Irr_Domain Irr_Freq Irr_Offset Clipped = TRUE Decimation_Reg = r: 160( 159),g: 37 Scans = 2000 Total_Scans = 2000 Relaxation_Delay = 2[s] Recvr_Gain = 56 Temp_Get = 20.2[dC] X_90_Width = 10.67[us] X_Acq_Time = [s] X_Angle = 30[deg] X_Atn = 9.8[dB] X_Pulse = [us] Irr_Atn_Dec = [dB] Irr_Atn_Dec_Calc = [dB] Irr_Atn_Dec_Default_Calc = [dB] Irr_Atn_Noe = [dB] Irr_Dec_Bandwidth_Hz = [kHz] Irr_Dec_Bandwidth_Ppm = [ppm] Irr_Dec_Freq Irr_Dec_Merit_Factor = 2.2 Irr_Decoupling = TRUE Irr_Noe = TRUE Irr_Noise = WALTZ Irr_Offset_Default Irr_Pwidth = 92[us]
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