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  • Title: A velocity map ion imaging study of difluorobenzene-water complexes: binding energies and recoil distributions.
    Author: Bellm SM, Moulds RJ, van Leeuwen MP, Lawrance WD.
    Journal: J Chem Phys; 2008 Mar 21; 128(11):114314. PubMed ID: 18361578.
    Abstract:
    The binding energies of the p-, m-, and o-difluorobenzene-H(2)O complexes have been measured by velocity map ion imaging to be 922+/-10, 945+/-10, and 891+/-4 cm(-1), respectively. The lack of variation provides circumstantial evidence for water binding to the three isomers via the same interaction, viz. an in-plane O-H...F hydrogen bond to one of the fluorine atoms on the ring, with a second, weaker interaction of the water O atom with an ortho hydrogen, as determined previously for the p-difluorobenzene-H(2)O complex [Kang et al., J. Phys. Chem. A 109, 767 (2005)]. The ground state binding energies for the difluorobenzene-H(2)O complexes are approximately 5%-11% larger than that for benzene-H(2)O, where binding occurs to the pi electrons out-of-plane. However, in the S(1) state the binding energies of the o- and p-difluorobenzene-H(2)O complexes are smaller than the benzene-H(2)O value, raising an interesting question about whether the geometry at the global energy minimum remains in-plane in the excited electronic states of these two complexes. Recoil energy distributions for dissociation of p-difluorobenzene-H(2)O have been measured from the 3(1), 5(2), and 3(1)5(1) levels of the excited electronic state. These levels are 490, 880, and 1304 cm(-1), respectively, above the dissociation threshold. Within the experimental uncertainty, the recoil energy distributions are the same for dissociation from these three states, with average recoil energies of approximately 100 cm(-1). These recoil energies are 60% larger than was observed for the dissociation of p-difluorobenzene-Ar, which is a substantially smaller increase than the 400% seen in a comparable study of dissociation within the triplet state for pyrazine-Ar, -H(2)O complexes. The majority of the available energy is partitioned into vibration and rotation of the fragments.
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