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The Gas‐Phase Structure of 1‐Trifluoromethylthio‐1,2,2‐trifluoroethene, CF 3 SC(F)=CF 2

1995; Wiley; Volume: 128; Issue: 8 Linguagem: Inglês

10.1002/cber.19951280811

0009-2940

Adriana C. Olleta, Alois Haas, Heinz Oberhammer,

Synthesis and Reactions of Organic Compounds

Abstract The molecular structure of 1‐trifluoromethylthio‐1,2,2‐trifluoroethene, CF 3 SC(F) = CF 2 , was determined by gas electron diffraction (GED) and ab initio calculations (HF/3–21G*). The S—CF 3 bond is oriented nearly perpendicular to the ethene plane with Φ(C = C‐S‐C) = 96.9(12)°. This orientation implies that the p‐shaped sulfur lone pair is perpendicular to the ethene π orbitals. The following skeletal bond lengths (r a in Å) and angles (χ α in °) were obtained (error limits are 30 values): C = C = 1.302(19) Å, C(sp 2 )—S = 1.719(9) Å, SC(sp 3 ) = 1.820(10) Å, C  CS = 120.0(9)°, and CSC  101.7(7)°. The experimental geometric parameters were reproduced reasonably well by the ab initio method.