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(A) HOMO/LUMO plots for 1 and 2 (contour values = 0.02 (electron/bohr3)1/2); (B) computed B3LYP-PCM HOMO (lower bars) and LUMO (higher bars) energies (in eV, left axis scale) and TDDFT-B3LYP-PCM oscillator strengths (OS) for absorbance (solid columns) and emission (striped columns) (right axis scale). Parent = conventional cyanine; CR = conformationally restrained cyanine.
