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Theoretical study on the excited states of heteroarene chromophores: Comparison of calculated and experimental values

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
473
Identifiers
DOI: 10.1016/j.cplett.2009.03.066

Abstract

Abstract We compare the absorption/emission energies of three heteroaromatic chromophores, indoles, benzofurazans and coumarins, both experimentally and theoretically. First we used TDDFT and SAC-CI methods to calculate S 0 → S 1 vertical excitation energies corresponding to the absorptions. The excitation energies obtained by the SAC-CI method were superior to those obtained by the TDDFT method, as well as being consistent with those experimentally obtained. We thus applied the SAC-CI method to estimate the emission energies of these chromophores on the basis of the CIS- or TDDFT-optimized excited-state structures. We found a good and consistent agreement of the CIS-structure-based values with the experimental values, whereas the TDDFT-structure based values showed less good agreement.

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