The molecular structure and conformational composition of epichlorohydrin as determined by gas phase electron diffraction |
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Authors: | Quang Shen |
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Affiliation: | Department of Chemistry, Colgate University, Hamilton, NY 13346 U.S.A. |
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Abstract: | The molecular structure of gaseous epichlorohydrin has been investigated using electron diffraction data obtained at 67°C. The conformational composition at this temperature is such that the molecules exist predominantly in a gauche-2 conformer (where the C---Cl bond is 160° away from the C---O) bond). Refinements showed that 33% (σ = 4) of the molecule exist in the gauche-1 form. The important distances (rg) and angle () with the associated uncertainties are r(C---H) = 1.095(5) Å, r(C---O) = 1.442(3) Å, r(C---C) = 1.475(8) Å, r(C---CM) = 1.523(7) Å, r(C---Cl) = 1.788(2) Å, CCO = 114° (1), CCCM = 119°(1), ClCC = 108.9° (7), and Tau(ClCCO) = −150°(10) (gauche-2) and Tau(ClCCO) = 78° (10) (gauche-1). |
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