Gas-phase electron diffraction determination of the molecular structure of perfluoro(methyloxirane) |
| |
Authors: | Brian Beagley Robin G. Pritchard Ronald E. Banks |
| |
Affiliation: | Department of Chemistry, The University of Manchester Institute of Science and Technology, Manchester M60 1QD Great Britain |
| |
Abstract: | The molecular geometry of perfluoro(methyloxirane) has been studied using gas-phase electron diffraction data, effective least-squares refinement of the structure being achieved with the aid of constraints to limit the number of variable parameters. With the CCF3 bond constrained to be 0.078 Å longer than the ring CC, the refined bond- length values CF (av.) = 1.323(2), CO (av.) = 1.410(8), and CC (ring) = 1.467(7) Å (g values, with e.s.d. in parentheses) were obtained; the angles between ring bonds and substituent CF bonds were CCF (av.) 121(1) and OCF (av.) 114(1)o, the corresponding parameters involving the bulkier CCF3 fragment being larger by 3o in each case [∠CCCF3 124(1)o∠OCCF3 117(2)o]. The remaining refined parameters were ∠CCF(of CF3) = 110.6(4)o and τ , a torsion angle defining the orientation of the CF bonds of the CF3 group with respect to ring bonds, = 29(2)o. Dependent bond angles possessed the values 62.7 (COC), 58.7 [OCC (ring)], 108.3 [FCF (CF3 group)], 114 [FCF (ring CF2)], and 111o (FCCF3). |
| |
Keywords: | To whom enquiries should be addressed. |
本文献已被 ScienceDirect 等数据库收录! |
|