Chemistry Reference
In-Depth Information
Table 8.11
Examples, Omega polynomial in D
5
C
28
co-net
k
sp
3
Omega (D
5
C
28
a); R[6]
Atoms
atoms (%)
Bonds
CI
R[5]
R[6]
278
x
1
+
114
x
2
2
292
136 (46.58)
506
255,302
198
38
1072
x
1
387
x
2
3
+
1022
626 (61.25)
1846
3,405,096
792
129
4
2646
x
1
+
894
x
2
2400
1668 (69.50)
4434
19,654,134
1998
298
5264
x
1
1707
x
2
5
+
4630
3466 (74.86)
8678
75,295,592
4032
569
6
9190
x
1
+
2898
x
2
7916
6224 (78.63)
14,986
224,559,414
7110
966
14,688
x
1
+
4539
x
2
7
12,462
10,146 (81.41)
23,766
564,789,912
11,448
1513
Table 8.12
Omega polynomial in the C
20
-based hypergraphene
Omega(D
5
C
20
HG); R[6]: Formulas
(D
5
C
20
HG
)
=
(56
k
2
+
100
k
−
12)
·
x
+
3
k
2
·
x
2
1
(1)
62
k
2
2
=
e
(
G
)
=
+
100
k
−
12
=
3844
k
4
+
12400
k
3
+
8444
k
2
−
2500
k
+
3
CI
(
G
)
156
34
k
2
4
v
(D
5
C
20
HG
)
=
+
60
k
−
4
5
R
[5]
=
30
k
2
+
44
k
−
8
k
2
6
R
[6]
=
7
No(C
20
)
=
3
k
2
+
4
k
−
1
Table 8.13
Omega polynomial in the C
60
-based hypergraphene
Omega(C
60
Le(C
20
HG); R[6]: Formulas
(36
k
2
x
3
(24
k
2
x
5
k
2
x
12
1
(
C
60
Le
(
C
20
HG
))
=
+
80
k
+
10)
·
+
+
20
k
−
20)
·
+
·
(1)
=
e
(
G
)
=
240
k
2
2
+
340
k
−
70
57600
k
4
163200
k
3
80932
k
2
3
CI
(
G
)
=
+
+
−
48820
k
+
5310
=
150
k
2
+
220
k
−
4
v
(C
60
Le
(
C
20
HG
))
40
k
2
5
Hyp
[6]
=
6
R
[3]
=
2(
k
2
−
1)
30
k
2
7
R
[5]
=
+
44
k
−
8
8
R
[6]
=
60
k
2
+
80
k
−
20
No(C
60
)
=
(
R
[6])
/
20
=
3
k
2
9
+
4
k
−
1
Computations at a higher level of theory Hartree-Fock and DFT have been per-
formed with the HF/6-31G(d, p) and B3LYP/6-31G(d, p) sets, on Gaussian 09
(Gaussian 09,
2009
).
Topological data were calculated by our Nano Studio software (Nagy and Diudea
2009
).
