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Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate

Authors

  • Lars Goerigk,

    1. Theoretische Organische Chemie, Organisch-Chemisches Institut der Universität Münster, Corrensstraße 40,D-48149 Münster (Germany), Fax: (+49) 251-8336512, E-Mail:
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  • Stefan Grimme Prof. Dr.

    1. Theoretische Organische Chemie, Organisch-Chemisches Institut der Universität Münster, Corrensstraße 40,D-48149 Münster (Germany), Fax: (+49) 251-8336512, E-Mail:
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Abstract

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Theoretical spectroscopy: The first wave-function based super-molecular computation of an exciton-coupled electronic CD spectrum for a merocyanine dimer is presented. Results are based on a fully DFT-D optimized structure and excitation energies are obtained with the perturbative SCS-CIS(D) approach. The theoretical data are in very good agreement with those from experiment.

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