VCD. Synthesis and Study of a Single Enantiomer Lemniscular (Figure-of-Eight) Bisazine
DOI: 10.14469/hpc/4936 Metadata
Created: 2019-01-07 09:03
Last modified: 2019-10-17 07:42
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Calculated vibrational circular dichroism spectra
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| IR-VCD-expt.pdf | 1MB | application/pdf | Experimental VCD spectra |
| Comp_IR_VCD_Exp_Lowest_E_conf.pdf | 517KB | application/pdf | Comparison of calculated VCD spectra for lowest energy (P) conformer commpared with the experimental spectra assigned to the P-enantiomer |
| IR_Menan.txt | 129KB | text/plain | Experimental IR, M enantiomer |
| IR_Penan.txt | 129KB | text/plain | Experimental IR, P enantiomer |
| VCD_Menan.txt | 130KB | text/plain | Experimental VCD, M enantiomer |
| VCD_Penan.txt | 154KB | text/plain | Experimental VCD, P enantiomer |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3901 | Enantiopure Synthesis of [5]Helicene Based Molecular Lemniscates and their use in Chiroptical Materials |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/4007 | (M,S,S,S,S)-4. b3lyp+GD3BJ/6-311+G(d,p)/SCRF=chloroform, NMR, VCD me equatorial, azine atrop ΔG= -3295.061697 ΔΔG = 25.4 |
| 10.14469/hpc/3997 | (P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, VCD, NMR, C2 atropisomer 2 ΔG -3295.099888 ΔΔG = 1.5 |
| 10.14469/hpc/4011 | (M,S,S,S,S)-4. b3lyp+GD3BJ/6-311+G(d,p)/SCRF=chloroform, NMR, VCD, me axial azine atrop ΔG= -3295.067357 ΔΔG = 21.9 |
| 10.14469/hpc/4006 | (M,S,S,S,S)-4. b3lyp+GD3BJ/6-311+G(d,p)/SCRF=chloroform, NMR, VCD, me axial ΔG=-3295.069849 ΔΔG = 20.4 |
| 10.14469/hpc/3994 | (P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, VCD, NMR, D2 atropisomer ΔG= -3295.102290 ΔΔG= 0.0 kcal/mol |
| 10.14469/hpc/4005 | (M,S,S,S,S)-4. b3lyp+GD3BJ/6-311+G(d,p)/SCRF=chloroform, NMR, VCD, me eq ΔG=-3295.073494 ΔΔG = +18.1 |
| 10.14469/hpc/3911 | (P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, di-cation, VCD, NMR ΔG = -3294.648432 |
| 10.14469/hpc/3998 | (P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, VCD, NMR, C2 atropisomer 1 ΔG= -3295.099445 ΔΔG = 1.9 kcal/mol |
| 10.14469/hpc/3923 | (P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, VCD, NMR, D2-symmetric atropisomer ΔG=-3295.095306 ΔΔG= +4.4 |
| 10.14469/hpc/3910 | (P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, di-anion, VCD, NMR ΔG -3295.236044 |