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34548734450
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The error bar for all the angles determined by NEXAFS amounts to ±10°.
-
The error bar for all the angles determined by NEXAFS amounts to ±10°.
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72
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34548777838
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Here, the macrocycle plane is defined by the four meso-carbon atoms. This description holds also in the case of a saddle-shaped distortion of the porphyrin core
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Here, the macrocycle plane is defined by the four meso-carbon atoms. This description holds also in the case of a saddle-shaped distortion of the porphyrin core.
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73
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34548763525
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Including lower lying occupied molecular orbitals did not significantly improve the simulated appearance
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Including lower lying occupied molecular orbitals did not significantly improve the simulated appearance.
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74
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34548761659
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The saddle-shape and, in particular, the angles p in Figure 4, parts b and c, are obtained by optimizing the geometry of the porphyrin macrocycle by the MM+ procedure complying with the constraints given by the pyridyl conformation.
-
The saddle-shape and, in particular, the angles p in Figure 4, parts b and c, are obtained by optimizing the geometry of the porphyrin macrocycle by the MM+ procedure complying with the constraints given by the pyridyl conformation.
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