Research Article
Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis
Table 4
Electronic properties of BCRY and ZEA in GP, Hex, Et2O, Ace, EtOH, and MeOH (highest values of local reactivity indexes are given).
| | EP | BCRY
GP | BCRY
Hex | BCRY
Et2O | BCRY
Ace | BCRY
EtOH | BCRY
MeOH | ZEA
GP | ZEA
Hex | ZEA
Et2O | ZEA
Ace | ZEA
EtOH | ZEA
MeOH |
| | - (eV) | 4.633 | 4.629 | 4.625 | 4.621 | 4.620 | 4.620 | 4.635 | 4.632 | 4.628 | 4.624 | 4.624 | 4.623 | | (eV) | 5.775 | 5.279 | 4.971 | 4.782 | 4.774 | 4.764 | 5.812 | 5.304 | 4.987 | 4.792 | 4.783 | 4.773 | | (eV) | 1.550 | 2.077 | 2.456 | 2.733 | 2.747 | 2.762 | 1.591 | 2.105 | 2.474 | 2.744 | 2.757 | 2.773 | | (eV) | 3.662 | 3.678 | 3.713 | 3.757 | 3.760 | 3.763 | 3.701 | 3.704 | 3.730 | 3.768 | 3.770 | 3.773 | | (eV) | -3.662 | -3.678 | -3.713 | -3.757 | -3.760 | -3.763 | -3.701 | -3.704 | -3.730 | -3.768 | -3.770 | -3.773 | | (eV) | 2.112 | 1.601 | 1.257 | 1.025 | 1.014 | 1.001 | 2.110 | 1.600 | 1.256 | 1.024 | 1.013 | 1.000 | | (eV) | 0.473 | 0.625 | 0.795 | 0.976 | 0.987 | 0.999 | 0.473 | 0.625 | 0.796 | 0.977 | 0.987 | 1.000 | | (eV) | 3.175 | 4.224 | 5.484 | 6.888 | 6.975 | 7.072 | 3.246 | 4.289 | 5.539 | 6.933 | 7.015 | 7.115 | | (eV) | 3.921 | 3.895 | 3.914 | 3.954 | 3.956 | 3.959 | 3.961 | 3.922 | 3.931 | 3.964 | 3.967 | 3.969 | | (eV) | 1.196 | 1.608 | 1.976 | 2.283 | 2.300 | 2.318 | 1.226 | 1.631 | 1.992 | 2.295 | 2.310 | 2.328 | | (eV) | 5.118 | 5.503 | 5.889 | 6.237 | 6.256 | 6.277 | 5.187 | 5.553 | 5.923 | 6.259 | 6.277 | 6.298 | | 0.064 | 0.068 | 0.075 | 0.081 | 0.081 | 0.081 | 0.064 | 0.067 | 0.074 | 0.080 | 0.081 | 0.081 | | Atom | C(11) | C(15) | C(15) | C(15) | C(15) | C(15) | C(11) | C(15) | C(15) | C(15) | C(15) | C(15) | | 0.060 | 0.063 | 0.066 | 0.071 | 0.072 | 0.072 | 0.060 | 0.063 | 0.065 | 0.071 | 0.071 | 0.071 | | Atom | C(11) | C(11) | C(15) | C(15) | C(15) | C(15) | C(11) | C(11) | C(11) | C(15) | C(15) | C(15) | | 0.062 | 0.064 | 0.070 | 0.076 | 0.076 | 0.076 | 0.062 | 0.064 | 0.069 | 0.075 | 0.076 | 0.076 | | Atom | C(11) | C(11) | C(15) | C(15) | C(15) | C(15) | C(11) | C(11) | C(15) | C(15) | C(15) | C(15) | | 0.011 | 0.011 | 0.012 | 0.012 | 0.012 | 0.006 | 0.005 | 0.005 | 0.004 | 0.004 | 0.004 | 0.019 | | Atom | C(15) | C(15) | C(15) | C(15) | C(15) | C(14) | C(10) | C(10) | C(10) | C(14) | C(14) | C(20) | | -0.008 | -0.007 | -0.006 | -0.006 | -0.006 | -0.012 | -0.009 | -0.009 | -0.009 | -0.010 | -0.010 | -0.010 | | Atom | C(10) | C(10) | C(10) | C(14) | C(14) | C(15) | C(15) | C(15) | C(15) | C(15) | C(15) | C(15) | | (eV) | 0.026 | 0.042 | 0.059 | 0.079 | 0.080 | 0.081 | 0.026 | 0.042 | 0.059 | 0.078 | 0.080 | 0.081 | | Atom | C(11) | C(15) | C(15) | C(15) | C(15) | C(15) | C(11) | C(15) | C(15) | C(15) | C(15) | C(15) | | (eV) | 0.025 | 0.039 | 0.052 | 0.070 | 0.071 | 0.072 | 0.025 | 0.039 | 0.052 | 0.069 | 0.070 | 0.071 | | Atom | C(11) | C(11) | C(15) | C(15) | C(15) | C(15) | C(11) | C(11) | C(11) | C(15) | C(15) | C(15) | | (eV) | 0.025 | 0.040 | 0.055 | 0.074 | 0.075 | 0.076 | 0.025 | 0.040 | 0.055 | 0.074 | 0.075 | 0.076 | | Atom | C(11) | C(11) | C(15) | C(15) | C(15) | C(15) | C(11) | C(11) | C(15) | C(15) | C(15) | C(15) | | (eV) | 0.655 | 0.619 | 0.592 | 0.573 | 0.572 | 0.570 | 0.663 | 0.624 | 0.595 | 0.575 | 0.575 | 0.574 | | EEP (eV) | 2.205 | 2.696 | 3.048 | 3.306 | 3.319 | 3.332 | 2.254 | 2.729 | 3.070 | 3.319 | 3.332 | 3.347 | | (eV) | 0.674 | 0.629 | 0.595 | 0.570 | 0.569 | 0.567 | 0.669 | 0.623 | 0.590 | 0.566 | 0.566 | 0.564 | | HEP (eV) | 5.101 | 4.649 | 4.375 | 4.212 | 4.205 | 4.197 | 5.142 | 4.681 | 4.397 | 4.225 | 4.218 | 4.209 |
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