Isin, Dilara OzbakirKarakus, Nihat2019-07-272019-07-282019-07-272019-07-2820101610-2940https://dx.doi.org/10.1007/s00894-010-0674-zhttps://hdl.handle.net/20.500.12418/9739The proton transfer reaction and dimerization processes of 3-hydroxytropolone (3-OHTRN) have been investigated using density functional theory (DFT) at the B3LYP/6-31+G** level. The influence of the solvent on the proton transfer reaction of 3-OHTRN was examined using the self-consistent isodensity polarized continuum model (SCI-PCM) with different dielectric constants (epsilon = 4.9, CHCI(3); epsilon = 32.63, CH(3)OH; epsilon = 78.39, H(2)O). The intramolecular proton transfer reaction occurs more readily in the gas phase than in solution. Results also show that the stability of 3-OHTRN dimers in the gas phase is directly affected by the hydrogen bond length in the dimer structure.en10.1007/s00894-010-0674-zinfo:eu-repo/semantics/closedAccessHydrogen bondingTropolone derivativeProton transfer reactionDimerArticle161218821877202320982-s2.0-79951771640Q3WOS:000283593000008Q1