Chemistry Reference
In-Depth Information
Table 4 Source function description of C-C bonds in cyclic conjugated and aromatic hydrocarbons
a
System
R
e
,
˚
C
j
)
b,c
H
j
)
b,c
C
jnn
)
b,c
Bond
C
i
-C
j
r
b
S%(C
i
þ
S%(H
i
þ
S%(C
inn
þ
S% (
S
other C
)
S%(
S
other H
)
Benzene
C
1
-C
2
1.411
0.300
84.7 (
0.254
)
5.7 (
0.017
)
5.3 (
0.016)
1.4
2.8
(84.4, 0.3)
e
1.6)
e
(3.4, 1.9)
e
(7.3,
(0.5z)
d
0.245
82.5 (
0.202
)
6.6 (
0.016
)
6.1 (
0.015
)
1.6
3.4
(73.8, 8.7)
e
1.9)
e
(3.8, 2.3)
e
(8.5,
(1.0z)
d
0.141
72.6 (
0.101
)
10.2 (
0.014
)
8.9 (
0.013
)
2.6
5.6
(45.2, 27.4)
e
3.3)
e
(4.9,4.0)
e
(13.4,
(1.5z)
d
0.065
50.6 (
0.033
)
18.5 (
0.012
)
14.8 (
0.010
)
4.4
11.6
(3.1, 47.5)
e
6.8)
e
(6.5, 8.3)
e
(25.3,
(2.0z)
d
0.027
4.0 (
0.001
)
35.4 (
0.010
)
24.3 (
0.006
)
9.4
27.1
63.0, 67.0)
e
15.3)
e
(5.8, 18.5)
e
(
(50.7,
Cyclohexadiene
C
1
-C
2
1.358
0.328
87.2 (
0.286
)
5.3 (
0.017
)
3.2 (
0.010
)
0.8
3.7
C
1
-C
6
1.474
0.267
81.9 (
0.219
)
6.2 (
0.017
)
7.2 (
0.019
)
0.4
4.1
C
2
-C
3
1.518
0.247
79.6 (
0.196
)
10.3 (
0.025
)
4.9 (
0.012
)
1.2
4.1
C
3
-C
4
1.566
0.225
75.9 (
0.171
)
14.5 (
0.033
)
4.1 (
0.009
)
1.9
3.5
Cyclohexene
C
1
-C
6
1.350
0.331
87.4 (
0.289
)
5.3 (
0.018
)
2.5 (
0.008
)
0.1
4.4
79.6 (
0.200
)
10.2 (
0.025
)
5.0 (
0.013
)
C
1
-C
2
1.508
0.251
0.1
5.0
76.4 (
0.174
)
14.6 (
0.033
)
3.4 (
0.008
)
C
2
-C
3
1.558
0.228
0.9
4.8
C
3
-C
4
1.568
0.224
76.1 (
0.170
)
15.1 (
0.033
)
2.4 (
0.005
)
1.0
5.2
a
Atomic numbering in Scheme
2
. If not otherwise stated, all quantities in au; DFT/BP86 [
34
-
36
] D95V Dunning-Hay basis set [
37
]
b
SF value in parenthesis and in italic
c
C
inn
and C
jnn
are the nearest neighbor C atoms of C
i
and C
j
, respectively. H
i
and H
j
are the H atoms linked to C
i
and C
j
, respectively
d
Points along an axis perpendicular to the
xy
molecular plane and passing through the C-C bcp are taken as rps. The
symbol
denotes the
z
distance (au) of the rp
from the molecular plane
e
s
and
p
percentage contributions, in this order, with
s
%
þ p
%
¼
S%(
X
i
+
X
j
),
X ¼
CorH
