Chemistry Reference
In-Depth Information
Table 4.1
BP86/DZP bond lenghts (R
full
, Å) and pyramidalization angles (
θ
p
, deg) for free C
78
. The differences in bond lenghts (
R
full
, Å) and pyramidalization
angles (
θ
p
, deg) between endofullerenes and free C
78
cage are also presented for all non-equivalent bonds. Reported pyramidalization angles represent the
average over the two atoms that constitute the bond under consideration. RMS values are calculated taking into account the total number of non-equivalent bonds
D
3h
-C
78
Sc
3
N@
D
3h
-C
78
Y
3
N@
D
3h
-C
78
up
Y
3
N@
D
3h
-C
78
down
Ti
2
C
2
@
D
3h
-C
78
Bond
R
full
θ
p
R
full
θ
p
R
full
θ
p
R
full
θ
p
R
full
θ
p
1
1.369
10.46
0.071
3.340
0.094
3.570
0.094
3.570
0.019
0.560
2
1.465
8.58
0.001
−
0.250
0.010
−
0.120
0.009
−
0.030
−
0.009
0.340
3
1.432
9.62
0.018
−
0.360
0.028
0.210
0.016
0.020
−
0.019
0.090
4
1.415
9.60
0.011
−
0.160
0.017
−
0.380
0.020
−
0.260
0.031
−
0.945
5
1.418
9.53
0.014
−
0.560
0.025
−
0.970
0.025
−
0.860
−
0.002
0.215
6
1.420
9.44
−
0.020
0.550
−
0.024
0.220
−
0.022
0.340
0.003
−
0.765
7
1.388
11.64
0.012
−
0.430
0.010
−
0.470
0.013
−
0.580
0.069
1.890
a
1.438
11.64
−
0.001
−
0.430
0.001
−
0.470
0.002
−
0.580
0.039
1.890
b
1.410
10.49
0.036
−
0.760
0.045
−
0.390
0.047
−
0.600
0.037
0.165
c
1.465
10.32
−
0.042
−
1.050
−
0.042
−
1.300
−
0.042
−
1.300
−
0.043
0.490
d
1.446
10.56
0.006
1.440
0.022
2.060
0.018
1.820
−
0.015
0.200
e
1.438
10.38
0.011
0.540
0.016
0.220
0.015
0.320
−
0.003
−
1.745
f
1.442
11.13
−
0.010
−
0.250
−
0.011
−
0.550
−
0.011
−
0.540
0.010
−
0.170
All bonds
0.022
0.858
0.033
1.163
0.032
1.127
0.027
0.918
RMS
[6, 6]
0.021
0.862
0.036
1.236
0.035
1.217
0.029
0.816
[5, 6]
0.022
0.847
0.029
1.091
0.029
1.038
0.026
0.996
