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| - Ultrafast Excited-State Proton Transfer of 2-(2‘-Hydroxyphenyl)benzothiazole:Theoretical Analysis of the Skeletal Deformations and the Active Vibrational Modes
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| - The involvement of skeletal deformations in the ultrafast excited-state proton transfer of 2-(2‘-hydroxyphenyl)benzothiazole (HBT) and the identification of the vibrational modes active in the process are reported. Amultidimensional ab initio calculation of ground and excited states at the HF/DFT and CIS/TDDFT levelrenders the relevant portions of the potential energy surfaces around the minimum-energy path connectingthe enol and keto configuration. The frequencies and potential energy distributions of the normal modes andthe corresponding deformations of the molecule are calculated for all minimum-energy geometries. Alongthe minimum-energy path, the nuclear deformation is projected onto the relevant normal modes. This normal-mode analysis shows that mainly five low-frequency in-plane vibrations are associated with the electronicrearrangement and the transfer of the proton. The theoretical findings are in quantitative agreement with theexperimental study presented in the accompanying paper.
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