Ken-ichi Karakida, K. Kuchitsu
Jun 1, 1975
Citations
0
Influential Citations
32
Citations
Journal
Bulletin of the Chemical Society of Japan
Abstract
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 A, rg(C–C)=1.549±0.003 A, rg(Cα–H)=1.09±0.02 A, rg(Cβ–H)=1.12±0.04 A, ∠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.