Compound
|
L-C1 bond length
|
C1-N bond length
|
WBI
(L-C1)
|
L-C1
rotational barrier
|
L-C1
BDEa
|
PA at O center
|
O′-1 |
1.38 |
1.35 |
1.32 |
24.34 |
30.51 |
-261.25 |
O′-2 |
1.36 |
1.37 |
1.45 |
35.04 |
34.63 |
-248.80 |
O′-3 |
1.35 |
1.37 |
1.49 |
33.71 |
48.57 |
-236.88 |
O′-4 |
1.37 |
1.36 |
1.40 |
19.64 |
36.39 |
-248.80 |
O′-5 |
1.39 |
1.34 |
1.32 |
14.11 |
30.25 |
-254.90 |
O′-6 |
1.38 |
1.35 |
1.36 |
16.85 |
32.65 |
-252.05 |
O′-7 |
1.38 |
1.36 |
1.41 |
20.97 |
28.60 |
-246.00 |
O′-8 |
1.38 |
1.36 |
1.43 |
22.56 |
29.09 |
-245.23 |
O′-9 |
1.37 |
1.36 |
1.44 |
25.95 |
43.45 |
-246.78 |
O′-10 |
1.41 |
1.32 |
1.22 |
8.12 |
32.28 |
-274.02 |
O′-11 |
1.40 |
1.34 |
1.27 |
12.46 |
29.71 |
-262.29 |
O′-12 |
1.41 |
1.36 |
1.22 |
** |
19.65 |
-260.73 |
O′-13 |
1.38 |
1.36 |
1.41 |
21.52 |
55.71 |
-256.82 |
O′-14 |
1.38 |
1.36 |
1.39 |
24.09 |
41.46 |
-250.85 |
O′-15 |
1.44 |
1.32 |
1.18 |
9.33 |
32.07 |
-266.04 |