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. 2019 Apr 22;4(4):7265–7284. doi: 10.1021/acsomega.8b03500

Figure 5.

Figure 5

Experimental MCD and UV–vis spectra of H2[(β-BuO)8Pc] and Zn[(β-BuO)8Pc] in chloroform (TOP) are plotted on an energy scale to provide a comparison with the positions of the vertical transitions calculated in gas phase for the H2[(β-MeO)8Pc]Pc and Zn[(β-MeO)8Pc] model complexes optimized in gas phase at the BP86/def2-SVP+D3BJ level of theory. The size of the vertical lines is proportional to the oscillator strengths of the corresponding transitions. For clarity, only transitions with Fosc. > 0.005 are shown. Red is used to highlight the Q- and B-bands that are associated with excitations predominantly involving the a, s, –a, and –s of Michl’s perimeter model. Blue lines show transitions predominantly involving non-Michl’s orbitals.