Trifluorothioac
etic acid-
S-(trifluorom
ethyl)
est
er, CF
3C(O)SCF
3, was pr
epar
ed by r
eacting CF
3C(O)Cl and AgSCF
3 at 50 °C. Th
e compound was charact
eriz
ed by
13C-,
19F-NMR, UV, and vibrational sp
ectroscopy as w
ell as by gas
el
ectron diffraction (GED) and quantum ch
emical calculations (HF, MP2, and B3LYP m
ethods 6−31G(d) and 6−311+G(2df) basis s
ets). GED and vibrational sp
ectroscopy r
esult in th
e pr
es
enc
e of a singl
e conform
er with
C1 symm
etry and synp
eriplanar ori
entation of th
e S−CF
3 bond r
elativ
e to th
e C
![](http://pubs.acs.org/imag<font color=)
es/
entiti
es/dbd_2.gif">O bond. This r
esult is in agr
eem
ent with quantum ch
emical calculations which pr
edict th
e anti conform
er to b
e high
er in
en
ergy by about 4 kcal/mol. An assignm
ent of th
e IR (gas) and Raman (liquid) sp
ectra is propos
ed, and th
e GED analysis r
esults in th
e following sk
el
etal g
eom
etric param
et
ers (
ra and ∠
a valu
es with 3σ unc
ertainti
es; th
es
e param
et
ers ar
e th
ermal av
erag
es and ar
e not inconsist
ent with calculat
ed
equilibrium valu
es): C
![](http://pubs.acs.org/imag<font color=)
es/
entiti
es/dbd_2.gif">O = 1.202(6) Å, C−C = 1.525(10) Å, S−C(sp
2) = 1.774(3) Å, S−C(sp
3) = 1.824 (3) Å. O=C−C = 118.7(21)°, O=C−S = 127.1(15)°, C−S−C = 99.8 (13)°.