Chemistry Reference
In-Depth Information
H
22
O
10
(a)
1.4409
1.2159
H
23
N
1
C
6
1.3742
1.4789
2
N
11
C
2
1.3112
C
5
N
7
1.4666
H
51
1.3494
1
H
24
H
49
H
57
N
3
1.4558
C
4
H
12
1.
34
06
1.3963
1.3369
C
41
1.1075
1.4553
H
56
C
8
C
36
1.4116
1.4620
1.4008
N
9
C
48
H
25
1.4989
1.4186
1
C
40
C
47
1.4096
N
34
C
44
C
37
1.4625
2
1.0269
1.4241
1.4107
1.4159
1.4248
C
13
O
14
C
39
C
46
H
35
1.4165
C
38
H
26
1.3975
C
43
1.3926
H
27
1.4076
H
55
C
45
1.5143
1.5153
C
17
C
42
H
50
C
15
O
20
C
18
C
16
H
52
H
53
H
54
H
32
H
28
H
33
O
21
H
30
O
19
C8 intermediate
H
29
H
31
H
22
O
10
(b)
1.4411
1.2152
H
23
N
1
C
6
1.3747
1.4796
2
N
11
C
2
1.3089
C
5
H
60
H
58
1.4636
N
7
H
51
1.3486
1
H
24
H
49
H
57
1.4624
N
3
C
4
C
12
1.3
3
96
1.3975
1.3364
H
59
C
41
1.5288
1.4870
H
56
C
8
C
36
1.4096
1.4627
1.4008
N
9
C
48
1.5131
H
25
1.4188
1
C
40
C
47
1.4094
N
34
C
44
C
37
2
1.4679
1.4261
1.4106
1.0280
1.4252
1.4170
1.4239
1.3925
C
13
O
14
C
39
C
46
H
35
C
38
H
26
C
43
1.3979
H
27
1.4074
H
55
C
45
1.5144
1.5153
C
17
C
42
H
50
C
15
O
20
C
18
C
16
H
52
H
53
H
54
H
32
H
28
H
33
O
21
H
30
O
19
C8-methyl intermediate
H
29
H
31
H
22
O
10
(c)
H
23
N
1
C
6
N
11
C
2
C
5
H
24
N
7
N
3
C
4
H
51
H
49
Br
12
H
57
C
8
N
9
H
25
C
41
C
36
H
56
C
48
N
34
C
40
C
37
O
14
C
13
C
47
C
44
H
26
H
27
H
35
C
39
C
38
C
15
C
17
C
46
C
43
C
18
O
20
H
50
C
45
C
16
C
42
H
28
H
55
H
32
O
21
H
33
H
52
H
53
H
30
O
19
H
54
H
29
C8-bromo intermediate
H
31
FIGURE 7.27.
Displayed are simple schematic structures of the BPW91/cc-PVDZ optimized
geometries for the C8 intermediate, the C8-methyl intermediate, and the C8-bromo interme-
diate with selected bond lengths (in A
) indicated next to the appropriate bonds.
Source
:
Reprinted with permission from Ref. 46. Copyright (2007) American Chemical Society.
