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Abstract: (Chemical Abstract 1998, 129:216691)
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Atoms in Molecules Theory has been applied to analyze bonding properties,
in potentially hypervalent
pnicogen (N, P or As)-chalcogen(O or S) bonds within the framework of
three plausible models: (i) one s
bond and two p back-bonds (negative hyperconjugation),
(ii) one s bond and
three s back-bonds, and (iii)
three W (banana) bonds.
The topological analyses (based upon the electron
charge density (
r(r), its Laplacian,
Ñ2r(r),
bond ellipticity, etc.) and the charges were consistent
with a highly polarized sigma bond, with bond
strength dependent on the electrostatic interactions. The equilibrium
geometries were optimized by both density
functional theory with a hybrid functional (B3LYP) and by ab initio
methods at the MP2(full) level, using the
6-311G basis set augmented by polarization and/or diffuse functions.
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