Structure Data of Free Polyatomic Molecules
929
C15H15F5Ru
ED, DFT
calculations
ra
Ru–C b)
Δ(Ru–C) d)
C–C b)
Δ(C–C) g)
C(1')–C(m)
C–H
C–F
1,2,3,4,5-Pentafluoro-1',2',3',4',5'pentamethylruthenocene
C5 assumed
F
F
F
a
Å )
2.178(2)
0.053(8) c)
1.429(3)
0.012(6) c)
1.490(8)
1.096(4) c)
1.329(3)
θa
C–C–H
ϕ 1 e)
ϕ2 f )
twist(ring) h)
twist(CH3) i)
a
deg )
111.3(4) c)
4.2(6)
2.1(11)
–1.7(63)
–32(13)
H 3C
F
Ru F
CH3
CH3
H 3C
CH3
Local C3v symmetry was assumed for the C–CH3 groups.
The nozzle temperature was 454 K.
a
) Estimated standard errors.
) Mean value for two rings.
c
) Restrained to the value from B3PW91/SDD
calculations.
d
) [Ru–C(1')] – [Ru–C(1)].
e
) Angle between the ring plane and the C–F bond, away from the Ru atom.
f
) Angle between the ring plane and the C(1')–C(m) bond, away from the Ru atom.
g
) [C(1')–C(2')] – [C(1)–C(2)].
h
) Clockwise twisting of the cyclopentadienyl rings, zero position when the rings are eclipsed.
The final result of the ED analysis is listed. The relative conformation of the two rings
could not be determined by this ED analysis, but it appeared to support a more eclipsed
conformation over a staggered one, and nearly free rotation was suggested.
i
) Clockwise rotation of methyl group from the position when one of the C–H bonds is anti
with respect to the X…Ru direction (X is the center of the ring).
b
Johnston, B.F., Rankin, D.W.H., Robertson, H.E., Hughes, R.P., Lomprey, J.R.:
Organometallics 21 (2002) 4840.
Landolt-Börnstein
New Series II/28D