Compound
|
L-C1 bond length
|
C1-N bond length
|
WBI
(L-C1)
|
L-C1
Rotational barrier
|
L-C1
Rotational barrier
|
L-C1
BDEa
|
O-1 |
1.43 |
1.28 |
1.10 |
6.49 |
113.33 |
113.33 |
O-2 |
1.42 |
1.28 |
1.12 |
8.92 |
104.99 |
104.99 |
O-3 |
1.43 |
1.28 |
1.12 |
9.08 |
9.08 |
107.02 |
O-4 |
1.44 |
1.27 |
1.09 |
4.92 |
4.92 |
106.76 |
O-5 |
1.44 |
1.27 |
1.11 |
4.64 |
4.64 |
106.72 |
O-6 |
1.44 |
1.27 |
1.11 |
3.48 |
3.48 |
106.27 |
O-7 |
1.44 |
1.28 |
1.14 |
4.70 |
4.70 |
96.17 |
O-8 |
1.44 |
1.27 |
1.13 |
3.78 |
3.78 |
95.90 |
O-9 |
1.44 |
1.28 |
1.12 |
4.84 |
4.84 |
111.80 |
O-10 |
1.44 |
1.25 |
1.10 |
2.46 |
2.46 |
127.86 |
O-11 |
1.44 |
1.27 |
1.09 |
3.89 |
3.89 |
113.57 |
O-12 |
1.46 |
1.28 |
1.02 |
** |
** |
80.35 |
O-13 |
1.45 |
1.27 |
1.11 |
10.92 |
10.92 |
134.10 |
O-14 |
1.45 |
1.27 |
1.10 |
4.49 |
4.49 |
113.87 |
O-15 |
1.45 |
1.27 |
1.10 |
3.17 |
3.17 |
119.68 |