E. G. Atavin, V. S. Mastryukov, N. L. Allinger
Sep 1, 1989
Citations
0
Influential Citations
17
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure of cyclododecane has been studied at 120°C using gas phase electron diffraction assisted by molecular mechanics calculations. Two models suggested earlier by X-ray data have been tested. Electron diffraction data are compatible with a D4 model while the D2d model can be rejected, in agreement with molecular mechanics calculations which favor the first model by 10.5 kcal mol−1 over the second. For a model with D4 symmetry the experimental results give average bond lengths (rg), independent bond and torsion angles (∠α) with estimated uncertainties of 3σ. CC 1.540(1) A, CH 1.114(3) A, ∠ HCH 104.2(18)°, ∠ C1C2C3 115.0(7)°, τ (C1C2C3C4) 159.5(12)°.