A theoretical investigation on the molecular and electronic structure of the SF<i>n</i> compounds <i>n</i>=1–5 and their singly charged negative ions

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  • Tom Ziegler
    Department of Chemistry, University of Calgary, Calgary, Alberta, T2N 1N4
  • G. L. Gutsev
    Institute of Chemical Physics of the USSR Academy of Sciences, Chernogolovka, Moscow Region 142432, Russia

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<jats:p>The electronic and molecular structures of binary sulphur fluorides SFn (n=1,5) as well as their singly charged anions have been studied by a computational method based on density functional theory. Ground state conformations as well as geometries for all excited states below 4 eV are presented for SFn and SF−n. It was found that all anions have more than one state which is stable with respect to ligand dissociation and electron detachment. Calculations have been carried out on the first S–F ligand dissociation energy D(SFn−1−F), as well as the adiabatic electron affinity EAad. The D(SFn−1−F) and EAad values made it possible to estimate decomposition energies for SF−n with respect to different fragmentation channels. The topmost dissociation channel of SF−n corresponds to the SFn−1+F− decay, followed by the SFn−2+F−2 dissociation. The electronic structure of binary sulphur fluorides is largely determined by the four 3sS and 3pS sulphur orbitals. The sulphur based orbitals are either nonbonding or antibonding with respect to the fluorine atoms and make up the highest occupied and lowest unoccupied orbitals in all systems. The shapes of the sulphur fluorides and their anions have been rationalized in terms of these four orbitals.</jats:p>

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