Source |
[nu]
Bond |
[nu]
(cm-1) |
[Delta]
(cm-1) |
[Delta]
(cm-1) |
[Delta]
(cm-1) |
%
PE |
Spiro exp |
[nu] CO |
1954 |
44 |
44 |
90 |
|
exp |
[delta] FeCO |
578 |
15 |
2 |
18 |
|
exp |
[nu] FeC |
495 |
4 |
9 |
11 |
|
calc |
[nu] FeL |
244 |
1.3 |
2.6 |
3.8 |
|
calc |
[delta] LFeC |
164 |
0 |
3.1 |
2.8 |
|
Linear calc |
[nu] CO |
1976 |
49 |
40 |
90 |
91% |
calc |
[delta] FeCO |
437 |
16 |
1 |
17 |
24% |
455 |
12 |
11 |
23 |
8% | ||
calc |
[nu] FeC |
583 |
3 |
10 |
12 |
87% |
519 |
0.7 |
1.1 |
1.5 |
82% | ||
calc |
[nu] FeL |
194 |
0.3 |
0.6 |
0.9 |
90% |
119 |
0.07 |
0.56 |
0.62 |
68% | ||
calc |
[delta] LFeC |
105 |
0.1 |
0.6 |
0.63 |
23% |
103 |
0.2 |
1.5 |
1.6 |
13% | ||
Bent calc |
[nu] CO |
1974 |
49 |
40 |
90 |
91% |
calc |
[delta] FeCO |
440 |
3 |
1 |
4 |
22 % |
419 |
2 |
.6 |
3 |
8 % | ||
calc |
[nu] FeC |
599 |
6 |
9 |
14 |
87 % |
514 |
2 |
1.6 |
3 |
61 % | ||
calc |
[nu] FeL |
187 |
0.3 |
0.6 |
0.9 |
92 % |
121 |
0.1 |
0.7 |
0.8 |
75 % | ||
calc |
[delta] LFeC |
239 |
1 |
0 |
1 |
12% |
123 |
0 |
0 |
0 |
2% |
V(x) = K x2; K(Fe-C) = 258.0; K(Fe-L) = 65; K(Fe-N) = 270; K(C-O) =
1044 Kcal/mole/A2
V(ø) = K ø2; K(Fe-C-O) = 35; K(N-Fe-C) = 50; K(L-Fe-C)
= 50 Kcal/mole/rad2
The bent potential has the K(Fe-C-O) equilibrium value at 170o
rather than 180o