Molecular structure and conformation of gaseous 2-chloro-3-fluoro-1-propene

Add time:07/17/2019    Source:sciencedirect.com

2-Chloro-3-fluoro-1-propene has been studied by electron diffraction, and the molecule was found to exist in equilibrium between a syn and a gauche conformation, with the syn conformation as the most stable. The most important structure parameters with standard deviation are: rg(CC) = 1.338(6) Å,rg(C—C) = 1.505(5) Å, rg(C—F) = 1.378(4) Å, rg(C-Cl) = 1.743(3) Å, ∠CC—Cl = 123.0(7)°, ∠CC—C = 125.6(6)° and ∠C—C—F = 111.2(8)°.A force field was determined by a least-squares refinement to vibrational frequencies. Mean square amplitudes of vibration and perpendicular amplitude correction coefficients have been calculated. The mean square amplitudes of vibration from the electron diffraction data are in very good agreement with the values calculated from the spectroscopic data.

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