Quantum chemical study on the ground state alcoholic complexation of selected dual luminescent compounds

Gergely Tóth (1) , Attila Demeter (2) , Viktoria Mile (3)

1 Institute of Chemistry [Budapest]
2 Institute of Materials and Environmental Chemistry [Budapest]
3 Institute of Chemistry, Eötvös University

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 are obtained by quantum chemical calculations. The formation enthalpies of the complexes are the most exothermic when the cyano or ring nitrogen interacts by the hydroxyl group of the alcohols. The binding energies are almost doubled when the fluorinated reactant is the hydrogen bond donor. Parallel with the enhancement of the stabilization of the complex, the ground state dipole moment also increases notably with the complex formation. In principle, consideration of this enlargement is essential in interpretation of the solvatochromatic behaviour of the complexed species.

Mots clés: Physical Sciences

Gergely Tóth, Attila Demeter, Viktoria Mile. Quantum chemical study on the ground state alcoholic complexation of selected dual luminescent compounds. Molecular Physics, 2009, 107 (19), pp.1987-1996. ⟨10.1080/00268970903084953⟩. ⟨hal-00519621⟩