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Issue 12, 2002
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The PFI-ZEKE photoelectron spectrum of m-fluorophenol and its aqueous complexes: Comparing intermolecular vibrations in rotational isomers

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Abstract

Pulsed field ionization–zero kinetic energy (PFI-ZEKE) photoelectron spectroscopy has been applied to study the cationic ground states of the rotational isomers of m-fluorophenol and its hydrogen-bonded clusters with H2O and D2O. The cis- and trans- monomer isomers are assigned by comparing the observed ionization potentials with values obtained from ab initio calculations (HF/6-31G*). Both monomers display very similar vibrational frequencies, indicating that the geometric structures of the two cations are similar. In contrast, the cis- and trans-aqueous clusters display distinctive intermolecular vibrational frequencies (e.g. the intermolecular stretching vibrations appear at 239 and 228 cm−1 in the cis- and trans-isomers respectively). The origin of the different intermolecular interactions in the isomeric clusters is discussed with reference to the ab initio calculations.

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Publication details

The article was received on 30 Jan 2002, accepted on 18 Mar 2002 and first published on 14 May 2002


Article type: Paper
DOI: 10.1039/B201107G
Citation: Phys. Chem. Chem. Phys., 2002,4, 2534-2538
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    The PFI-ZEKE photoelectron spectrum of m-fluorophenol and its aqueous complexes: Comparing intermolecular vibrations in rotational isomers

    K. Yosida, K. Suzuki, S. Ishiuchi, M. Sakai, M. Fujii, C. E. H. Dessent and K. Müller-Dethlefs, Phys. Chem. Chem. Phys., 2002, 4, 2534
    DOI: 10.1039/B201107G

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