Chemistry Reference
In-Depth Information
Table 4.3
BLYP-D
2
/TZP//BLYP-D
2
/DZP reaction energies (
E
R
) and Gibbs reaction energies
(
G
R
), reaction barriers (
E
‡
) and Gibbs reaction barriers (
G
‡
), and values for the retro-reaction
barriers (
E
‡
-retro
) and Gibbs retro-barriers (
G
‡
-retro
) for the Diels-Alder cycloaddition re-
actions of Cp and Cp* at the most favorable addition sites of the La@
C
2v
-C
82
EMF at 298.15 K.
Values in italics were obtained relative to the first reactant complex that was formed. Units are kcal
mol
−
1
La@C
2v
-C
82
Cp
Product
E
‡
G
‡
E
‡
-
retro
G
‡
-
retro
Bond
type
E
R
G
R
11
B [6, 6]
−
4.6
13.5
4.8
19.5
9.4
6.1
1
.
6
5
.
7
11
.
0
11
.
8
12
A [6, 6]
−
5.5
12.6
6.9
22.1
12.4
10.8
0
.
5
3
.
1
12
.
9
12
.
6
16
A [6, 6]
−
6.4
11.8
7.5
22.6
13.9
11.0
−
0
.
5
2
.
5
13
.
4
13
.
3
19
B [6, 6]
−
5.1
12.7
8.7
23.7
13.8
12.4
1
.
9
7
.
1
15
.
7
18
.
2
−
d
C [5, 6]
6.2
11.7
10.2
24.1
16.4
10.3
0
.
3
4
.
1
16
.
7
16
.
5
e
C [5, 6]
−
4.9
13.2
9.6
23.5
14.5
10.7
1
.
3
7
.
3
16
.
1
17
.
6
f
C [5, 6]
−
5.3
12.9
8.8
23.6
14.1
10.8
0
.
2
3
.
4
14
.
4
14
.
1
h
C [5, 6]
−
4.0
13.7
9.9
24.5
13.9
11.8
2
.
0
4
.
9
16
.
0
15
.
7
j
C [5, 6]
−
7.1
10.9
8.6
22.7
15.7
12.4
−
1
.
7
1
.
7
14
.
0
13
.
5
o
C [5, 6]
−
10.5
7.8
5.6
20.2
16.0
12.4
−
4
.
7
−
1
.
5
11
.
3
10
.
9
11
B [6, 6]
−
13.1
5.6
−
5.3
10.1
7.8
10.2
1
.
8
7
.
3
9
.
6
11
.
8
16
A [6, 6]
−
14.8
4.0
−
3.7
10.3
11.1
6.3
−
0
.
8
5
.
1
10
.
3
11
.
4
j
C [5, 6]
−
15.5
2.9
−
1.9
13.1
13.6
10.2
−
1
.
7
3
.
6
12
.
0
13
.
9
−
−
−
o
C [5, 6]
19.4
0.7
5.4
9.5
14.0
10.2
−
5
.
1
0
.
5
8
.
9
10
.
8
