Molecular structures of propene and 3,3,3-trifluoropropene determined by gas electron diffraction |
| |
Authors: | Ikuo Tokue Tsutomu Fukuyama Kozo Kuchitsu |
| |
Institution: | Department of Chemistry, Faculty of Science, The University of Tokyo, Bunkyo-ku, TokyoJapan |
| |
Abstract: | The structures of propene and 3,3,3-trifluoropropene have been studied by electron diffraction intensities measured in the present study and rotational constants reported in the literature. The following average structures have been determined: For propene, rg(CC) = 1.342 ± 0.002 Å, rg(C-C) = 1.506 ± 0.003 Å, rg(C-H)vinyl = 1.104 ± 0.010 Å, rg(C-H)methyl = 1.117 ± 0.008 Å, ∠(C-CC) = 124.3 ± 0.4°, ∠(CC-H) = 121.3 ± 1.4°, and ∠(C-C-H) = 110.7 ± 0.9°; for trifluoropropene, rg(CC) = 1.318 ± 0.008 Å, rg(C-C) = 1.495 ± 0.006 Å, rg(C-H)= 1.100 ± 0.018 Å, rg(C-F) = 1.347 ± 0.003 Å, ∠(C-CC) = 125.8 + 1.1°, ∠(C-C-F) = 112.0 ± 0.2°, where the valence angles refer to the rav structure, and the uncertainties represent estimated limits of experimental error. A simple set of quadratic force constants for each molecule has been estimated. Regular trends have been observed in the CC and C-C bond distances and the C-CC angles in these and related molecules. Significant differences between the CC, C-C and C-F distances and the C-C-F angle in trifluoropropene and in hexafluoroisobutene reported by Hilderbrandt et al. have been indicated. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|