Table 3.
Theoretical and refined structural parameters (in Å, degrees) from GED intensities and rotational constants of MN.
|
Parameter |
MP2(full)/cc‐pwCVTZ |
GED+RotC[a] |
w GED [b] [%] |
|---|---|---|---|
|
C1−O1 |
1.426 |
1.425(3) |
48 |
|
O1−N1 |
1.407 |
1.403(2) |
40 |
|
N1−O2 |
1.207 |
1.205(1) |
64 |
|
N1−O3 |
1.201 |
1.198(1) |
64 |
|
average C−H |
1.084 |
1.080(5) |
49 |
|
C1‐O1‐N1 |
112.2 |
113.6(3) |
14 |
|
O1N1O2 |
117.1 |
116.3(3) |
17 |
|
O1N1O3 |
112.6 |
112.3(2) |
7 |
|
O2N1O3 |
130.3 |
131.4(4) |
8 |
|
wRMSD[c] [MHz] |
15.9 |
2.7 |
|
|
R‐factor[d] [%] |
7.0[e] |
4.8 |
[a] Values correspond to equilibrium structure. In parentheses are total standard deviations obtained from Monte Carlo simulations as described earlier.19 [b] Contribution of GED data to refined value, estimated according to the W2 method.20 [c] Weighted root‐mean‐square deviation of model rotational constants from experimental. [d] Disagreement factor between model and experimental electron diffraction intensities. [e] Model refined against GED data with geometrical parameters fixed at ab initio values.