Figures (4)  Tables (2)

    • Figure 1. 

      (a) Structure of Chl a and (b) selected fragments of Chl 'face-to-face' dimer.

    • Figure 2. 

      Proof of Chl aggregation. (a) Chl fluorescence emission spectra in solvents of different polarities. (b) Chl conductivity in ethanol solvents of different concentrations.

    • Figure 3. 

      Proofs of the improvement of Chl stability by polar solvent. (a) Green stability of Chl in different concentrations of ethanol during storage. (b) Changes in the concentration of Chl in different concentrations of ethanol solvents during storage.

    • Figure 4. 

      The relationship between the configuration of dimers in ethanol and the amount of charge transfer between porphyrin rings (red: HOMO; blue: LUMO).

    • Proportion of ethanol 10% 20% 30% 40% 50% 60% 70% 80% 90% 100%
      Net 1→2: 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003
      Net 1→3: 0.95285 0.95251 0.9521 0.95158 0.95097 0.95015 0.94901 0.94746 0.9451 0.94029
      Net 1→4: 0.00072 0.00072 0.00072 0.00072 0.00072 0.00072 0.00072 0.00072 0.00073 0.00072
      Net 2→3: 0.00136 0.00136 0.00136 0.00136 0.00135 0.00135 0.00135 0.00135 0.00135 0.00135
      Net 2→4: 0 0 0 0 0 0 0 0 0 0
      Net 3→4: −0.00007 −0.00007 −0.00007 −0.00007 −0.00007 −0.00007 −0.00007 −0.00007 −0.00007 −0.00007
      Total 0.95503 0.95469 0.95428 0.95376 0.95314 0.95232 0.95118 0.94963 0.94728 0.94246
      Fragment 1: porphyrin ring, atom serial numbers are 1−45, 66−98; 2: phytyl tail, atom serial numbers are 46−65, 99−137; 3: porphyrin ring, atom serial numbers are 138−182, 203−235; 4: phytyl tail, atom serial numbers are 183−202, 236−274.

      Table 1. 

      The amount of charge transfer between different fragments of Chl dimer in different concentrations of ethanol solvents.

    • A B C D E F
      Porphyrin ring → Phytyl tail 0.00192 0.00216 − −0.00004 0.00035 −
      Porphyrin ring ↔ Phytyl tail 0.00410 0.00440 − 0.00080 0.00035 −
      Total charge transfer 0.99741 0.9996 1 0.49531 0.56446 0.52039

      Table 2. 

      The amount of charge transfer in different aggregate models.