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B3LYP gas phase TDDFT calculated oscillators and Gaussian broadening curves (30 nm halfwidth) of (a) trans (blue curve) and cis (red curve) AZB(COOH)2 with the experimental spectrum in DMF shown in black, (b) trans (blue curve) AZB(COOH)2 and trans model-Zr-AZB (green curve) with the corresponding experimental spectra in DMF shown in the inset in blue (trans peak of AZB(COOH)2) and green (trans peak of Zr-AZB).
