Untangling the excited states of DR1 in solution: An experimental and theoretical study

    Authors

    L. De Boni; C. Toro; A. E. Masunov;F. E. Hernandez

    Comments

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    Abbreviated Journal Title

    J. Phys. Chem. A

    Keywords

    DENSITY-FUNCTIONAL THEORY; AZOAROMATIC COMPOUNDS; ABSORPTION; CHROMOPHORES; DERIVATIVES; MOLECULES; AZOBENZENE; POLYMERS; STORAGE; DISPERSE-RED-1; Chemistry, Physical; Physics, Atomic, Molecular & Chemical

    Abstract

    We report the experimental observations and the theoretical predictions of the fully separated n-pi* and, pi-pi* bands of Disperse Red One in acidified methanol solution. The analysis of the linear and two-photon absorption spectra is presented in four specific solvents. We demonstrate the possibility to establish the position of the first two excited states combining linear and nonlinear spectroscopy. Calculations using density functional theory at TD-B3LYP/6-31G*//HF/6-31G* level accurately predict the spectral region of the n-pi*and pi-pi* transitions of DR1 in all solvents.

    Journal Title

    Journal of Physical Chemistry A

    Volume

    112

    Issue/Number

    17

    Publication Date

    1-1-2008

    Document Type

    Article

    Language

    English

    First Page

    3886

    Last Page

    3890

    WOS Identifier

    WOS:000255292200012

    ISSN

    1089-5639

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