L. Hedberg, K. Hedberg, J. E. Boggs
Sep 15, 1982
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Journal
Journal of Chemical Physics
Abstract
The molecular structure of gaseous 1,1‐dichlorocyclopropane has been investigated using room‐temperature electron‐diffraction data with ground state rotational constants from published work introduced as constraints. The models of the structure were specified by parameters generating geometrically consistent distance sets of the type rz = rα0. The vibrational corrections necessary for the conversion of these to rg and to the ra set suitable to the diffraction data, and for the conversion of the observed B0 rotational constants to Bz, were calculated from a quadratic force field very similar to that deduced by others. The results leave no doubt that the unique C–C bond is significantly longer than the other C–C bonds as predicted from theoretical calculations. The important distances (rg), angles (&α), and rms amplitudes of vibration (l) with associated uncertainties estimated as 2σ are r(C–H) = 1.109(8) A, 〈r(C–C)〉 = 1.511(3) A, Δr(C–C) = 0.041(11) A, r(C–Cl) = 1.759(2) A, &Cl–C–Cl = 112.6(2)°, &H–C–H = 1...