Abstract
Semi-empirical PM3 calculations in `vacuo' are performed for a class of complexes formed by substituted phenols with trimethylamine N-oxide (TMAO). The potential energy surface of these complexes reveals two different neutral and two ionic structures. Two neutral structures of the 4-F-phenol–TMAO complex are the most favorable in gas phase and in solvent modelled by the Cramer–Truhlar SM3 model. Theoretical infrared vibrational spectra of these structures are obtained in gas phase and in solvent and are properly assigned. The transition structure between them is determined and thoroughly analyzed. All structures of 4-NO2-phenol–TAAO are found in gas phase and Cramer–Truhlar SM3 modelled solvent. Assignment of vibrations for these structures is properly carried out. The transition structure associated with the vibrationally excited proton transfer from neutral to the lowest ionic structure that becomes accessible in solvent is determined and its PM3 infrared vibrational spectrum is studied. Appearance of very intensive bands in the infrared spectra of the ionic and transition structures in the region of 400–1600cm−1 explains the experimentally observed infrared continuum of the 4-NO2-phenol–TMAO complex.
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