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

Viktória Mile, A. Demeter, Gergely Tóth

Research output: Contribution to journalArticle

1 Citation (Scopus)

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.

Original languageEnglish
Pages (from-to)1987-1996
Number of pages10
JournalMolecular Physics
Volume107
Issue number19
DOIs
Publication statusPublished - Jun 2009

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4-Aminopyridine
Complexation
Hydroxyl Radical
Ground state
Methanol
Hydrogen
Nitrogen
Alcohols
ground state
Dipole moment
aniline
Binding energy
Excited states
Enthalpy
Hydrogen bonds
dipole moments
alcohols
methyl alcohol
Stabilization
stabilization

Keywords

  • Ab initio
  • Computational chemistry
  • Electronic structure
  • Quantum chemistry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Biophysics
  • Molecular Biology

Cite this

Quantum chemical study of the ground-state alcoholic complexation of selected dual luminescent compounds. / Mile, Viktória; Demeter, A.; Tóth, Gergely.

In: Molecular Physics, Vol. 107, No. 19, 06.2009, p. 1987-1996.

Research output: Contribution to journalArticle

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