Abstract
AbstractFree o‐, m‐ and p‐cresol and their complexes with H2O, CH3OH and cresol were cooled in pulsed supersonic nozzle beams and analyzed by fluorescence excitation spectroscopy. Results on the cis‐/trans isomerism of the OH group with respect to the CH3substituent and on the hindered internal rotation of the CH3 group were obtained. All the solvents studied induce red shifts of the cresol absorption between 230 and 420 cm−1, reflecting a strong increase in the hydrogen bond dissociation energy upon electronic excitation. Progressions of intermolecular cluster stretching and bending frequencies and their combination bands with intramolecular cluster vibrations were observed. From the red shifts and the break‐off points of the fluorescence signals in the high energy region of the cluster spectra, lower limits of the hydrogen bond energies in the electronic ground (S0) state were obtained. — The experimental results are compared with semiempirical quantum chemical calculations at the Hartree‐Fock level. Monomer and cluster structures and intermolecular stretching and bending frequencies were calculated. The comparison points to several stable conformations of the 1:1 complexes.
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