Structure Data of Free Polyatomic Molecules
614
C4H14Al2
ED, ab initio and DFT
calculations
ra
Al–C
C–H
Al–H(b)
Al...Al
Å a)
1.952(2)
1.114(2)
1.776(7)
2.625(6)
Di-μ-hydrotetramethyldialuminum
Di-μ-hydrido-bis[dimethylaluminum(III)]
θa
Al–C–H
Al…Al–C
C–Al–C b)
Al–H(b)–Al b)
H(b)–Al–H(b) b)
H–C–H b)
tilt(CH3) c)
twist(CH3) e)
wag(CH3) f)
deg a)
109.0(7)
121.2(2)
117.7(4)
95.3(6)
84.7(6)
110.0(7)
0 d)
0 d)
0 d)
D2h assumed
H 3C
H 3C
H
Al
Al
H
CH 3
CH 3
Each of the Al–CH3 fragments was assumed to have C3v symmetry.
The temperature of the vapor was 470 K.
a
) Estimated standard errors.
) Dependent parameter.
c
) Angle between the C3 axis of the methyl group
and the Al–C bond direction in the Al2C4 plane.
d
) Assumed at the value from MP2/6-31G* calculations.
e
) Twist angle of CH3 group from D2h overall configuration.
f
) Angle between the C3 axis of the methyl group and the Al–C bond direction in a plane
perpendicular to the Al2C4 plane.
b
Downs, A.J., Greene, T.M., Collin, S.E., Whitehurst, L.A., Brain, P.T., Morrison, C.A.,
Pulham, C.R., Smart, B.A., Rankin, D.W.H., Keys, A., Barron, A.R.: Organometallics
19 (2000) 527.
Replaces II/25C (3, 1865)
Landolt-Börnstein
New Series II/28C