Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Molecular Structure of Trimethylene Sulfide as Studied by Gas Electron Diffraction with Joint Use of Rotational Constants
Ken-ichi KarakidaKozo Kuchitsu
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1975 Volume 48 Issue 6 Pages 1691-1695


The molecular structure of trimethylene sulfide (thietane) has been determined by an analysis of electron diffraction intensities combined with the rotational constants determined by microwave spectroscopy by Harris et al.: rg(C–S)=1.847±0.002 Å, rg(C–C)=1.549±0.003 Å, rg(Cα–H)=1.09±0.02 Å, rg(Cβ–H)=1.12±0.04 Å, ∠C–S–C(rav)=76.8±0.3°, ∠H–Cα–H(rav)=112±4°, ∠H–Cβ–H(rav)=114±5° and the dihedral angle, ∠C2SC4–C2C3C4(rav)=26±2°. The uncertainties represent estimated limits of error. The definitions of the geometrical parameters have the usual physical significance except that the normal coordinate representing the large-amplitude ring-puckering motion is extrapolated to its equilibrium position. The conventional formula used in the joint analysis has been modified to account for the large-amplitude vibration.

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