Quantum chemical study of the ground-state alcoholic complexation of selected dual luminescent compounds |
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| Authors: | Viktória Mile Attila Demeter |
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| Affiliation: | 1. Institute of Chemistry , E?tv?s Loránd University , P.O. Box 32, Budapest 1518, Hungary;2. Institute of Materials and Environmental Chemistry , Chemical Research Center, Hungarian Academy of Sciences , Pusztaszeri u. 59–67, Budapest 1025, Hungary;3. Institute of Materials and Environmental Chemistry , Chemical Research Center, Hungarian Academy of Sciences , Pusztaszeri u. 59–67, Budapest 1025, Hungary |
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| Abstract: | The ground- and excited-state features of dual luminescent molecules are strongly influenced by the presence of alcoholic additives. Selected ground-state properties of methanol and 1,1,1,3,3,3-hexafluoro-propan-2-ol complexes of 4-aminobenzonitrile, 4-aminopyridine and aniline derivatives were obtained by quantum chemical calculations. The formation enthalpies of the complexes are the most exothermic when the cyano or ring nitrogen interacts with the hydroxyl group of the alcohols. The binding energies are almost doubled when the fluorinated reactant is the hydrogen bond donor. Parallel to the enhancement of the stabilization of the complex, the ground-state dipole moment also increases notably with complex formation. In principle, consideration of this increase is essential in interpretation of the solvatochromatic behaviour of the complexed species. |
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| Keywords: | ab initio electronic structure quantum chemistry computational chemistry |
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