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Experimental and computed properties of 2
(A) Experimental UV-vis spectrum of 2 (purple curve) in CH2Cl2 (69.5 μM), calculated (CAM-B3LYP/def2-TZVPP, shifted by +22 nm) curves of 2 (black curve), and 3 (blue curve).
(B) Energies and isodensity plots of the frontier molecular Kohn-Sham orbitals of 2 and 3.
(C) Reactivity of 2 observed with phenylacetylene.
