Effect of hydrogen bonding on the spectroscopic properties of molecular complexes with aromatic rings as acceptors

摘要: Abstract We carried out a detailed investigation on the spectroscopic properties of hydrogen bonded molecular complexes water and methanol (MeOH) with aromatic rings as acceptors, including benzene (BZ), melamine (MA), 1,3,5-triazine (TA) 1,3,5-triaminobenzene (TAB). The optimized geometries have been obtained four DFT functionals B3LYP, M06-2X, ωB97X-D B3LYP-D3. Both O−H⋯π O−H⋯N bond interactions were found in complexes. binding energies, thermodynamics calculated. calculated IR spectra show large red shifts symmetric OH-stretching transitions H 2 O-complexes MeOH-complexes, together intensity enhancement. On other hand, small antisymmetric discovered their corresponding intensities are only slightly increased. Ultraviolet–visible absorption all monomers computed time-dependent (TD-DFT). peak wavelengths blue upon complex formation changed compared monomers.