D. Spangenberg et al., Phenol-(ethanol)(1) isomers studied by double-resonance spectroscopy and ab initio calculations, J PHYS CH A, 103(30), 1999, pp. 5918-5924
The jet-cooled 1:1 complex of phenol and ethanol was studied by several las
er spectroscopic techniques and ab initio calculations at the Hartree-Fock
6-31C(d,p) level. The laser-induced fluorescence (LIF) and mass-selected re
sonant two-photon ionization (R2PI) spectra showed that the electronic SI <
-- So origin consists of two transitions separated by 2 cm(-1). The dispers
ed fluorescence (DF) and IR-UV and W-IR double-resonance spectra reveal tha
t these transitions are the electronic origins of two different isomers. Th
e ab initio calculations yield three minimum energy structures of anti/gauc
he conformers of the ethanol moiety in the hydrogen-bonded cluster. The com
parison of the experimental and theoretical results allows an assignment of
the spectral features to the calculated rotamer structures.