Structure Data of Free Polyatomic Molecules
321
C2H12B10S2
ED, 11B NMR,
ab initio calculations
1,12-Dicarbadodecaborane(12)-1,12-dithiol
C2 assumed
H
B
HB
ra
B–B
∆(B–B) b)
B(2)–B(3) d)
B(2)–B(7) d)
S–H
C–B
C–S
B–H
Å a)
1.770(4)
0.01(9) c)
1.775(3)
1.765(9) e)
1.319(33)
1.706(4)
1.785(10)
1.180(6)
θa
C–B–H
C–S–H
τ 1 e)
τ 2 d) f )
deg a)
123.1(10)
92.8(30) c)
44.8(98) c)
55.2(65)
HS
SH
BH
BH
BH
BH
BH
BH
B
H
Local D5d symmetry was assumed for the C2B10H10 core.
The nozzle temperature was 451 K.
a
) Estimated standard errors.
) [B(2)–B(3)] – [B(2)–B(7)].
c
) Flexibly restrained to the value from MP2/6-31G*
calculations.
d
) Dependent parameter.
e
) Torsional angle H–S–C(1)–B(5) from the syn position.
f
) Torsional angle H–S…S–H from the syn position.
b
Hnyk, D., Holub, J., Hofmann, M., Schleyer, P.v.R., Robertson, H.E., Rankin, D.W.H.:
J. Chem. Soc., Dalton Trans. (2000) 4617.
Landolt-Börnstein
New Series II/28B
BH