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. Author manuscript; available in PMC: 2019 Apr 18.
Published in final edited form as: J Am Chem Soc. 2018 Mar 27;140(15):5088–5101. doi: 10.1021/jacs.7b12074

Figure 3.

Figure 3

(Top) Time-dependent density functional theory calculations of orbitals involved in photoexcitation of PCs 3, 4, and 5 at their corresponding λmax, abs. Computationally predicted percentage contribution of corresponding orbitals involved in photoexcitation at the λmax, abs are also presented. The zero point on the orbital axis is defined as the electron in a vacuum. (Bottom) UV–vis spectra of each PC acquired in N,N-dimethylacetamide (DMAc) with the observed λmax, abs and εmax, abs shown.