Quantum chemical modeling in combination with vibrational and electronic absorption spectroscopy has delivered detailed information about supramolecular organization of azochromophore 4-amino-4′-nitroazobenzene (DO3), its solutions, and blends with poly(methyl methacrylate) (PMMA) polymer of various concentrations. It is shown that the neat chromophore contains both antistacked forms and hydrogen bonded associations of the "head-to-tail" type, while separate DO3 molecules dominate in diluted solutions of DO3 in chloroform. In PMMA/DO3 films with low concentrations of the chromophore, DO3 is mainly Hbonded to CO moieties of PMMA matrix, while in the blends with high concentrations of DO3 molecules, the latter form hydrogen bonds both with PMMA and with each other. Infrared, Raman, and UV−vis spectroscopic markers of isolated DO3 molecules and various modes of their supramolecular associations are revealed.

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