Structure Data of Free Polyatomic Molecules
168
C2ClF3OS
ED, ab initio
calculations
ra
C=O
C–F
C–C
C–S
S–Cl
Trifluoroethanethioic acid anhydrosulfide
with thiohypochlorous acid
Trifluoroacetyl thiohypochlorite
a
Å )
1.224(5)
1.340(2)
1.546(5)
1.765(5)
2.013(3)
θα
S–C=O
S–C–C
C–C=O
C–S–Cl
F–C–F
τ 1 b)
τ 2 c)
a
deg )
126.4(8)
112.5(6)
121.1(10)
99.4(6)
109.0(2)
39.5(16)
0.0 d)
C1
O
F
F
S
Cl
F
The experimental scattering intensities were consistent only with the existence of a syn
conformer (τ2 = 0°). The theoretically predicted energy difference ∆E between anti (τ2 = 180°)
and syn forms is 5.6 kcal mol–1 (HF/3-21G*) or 3.0 kcal mol–1 (HF/6-31G*). The molecular
skeleton was assumed to be planar. Local C3v symmetry and no tilt were assumed for the CF3
group.
The nozzle was at room temperature.
a
) Three times the estimated standard errors.
) O=C–C–F torsional angle, τ1 = 0° for the syn position.
c
) O=C–S–Cl torsional angle, τ2 = 0° for the syn position.
d
) Assumed.
b
Gobbato, K.I., Della Védova, C.O., Mack, H.G., Oberhammer, H.: Inorg. Chem. 35 (1996)
6152.
Landolt-Börnstein
New Series II/28B