|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
H2C=C=CHCN
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Nitrogen |
|
|
|
Nuclear
Quadrupole Coupling Constants |
|
|
|
in Cyanoallene |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Calculation of the 14N nqcc' in cyanoallene was made here on approximate equilibrium molecular
structures ~ re(1) and ~ re(2) (please visit the links for description of these structures). These nqcc's are compared with the experimental nqcc's [1]
in
Table 1. Structure parameters are compared in Table 2, rotational constants in Table 3. |
|
|
|
|
|
|
|
|
|
|
|
|
In Table 1, subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. The nqcc y-axis is chosen coincident with the
inertia c-axis, these are perpendicular to the molecular Cs plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
|
|
RSD is the
calibration residual standard deviation of the B3PW91/6-311+G(df,pd)
model for calculation of nitrogen nqcc's. |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
|
Table 1. 14N nqcc's in Cyanoallene (MHz). Calculation was made
on molecular structures ~ re(1) and ~ re(2). |
|
| |
|
|
|
|
|
|
|
|
|
|
|
Calc. ~ re(1)
|
|
Calc. ~ re(2) |
|
Expt. [1] |
|
| |
|
|
|
|
|
|
|
|
|
Xaa |
- |
2.677 |
- |
2.670 |
- |
2.71 |
|
|
Xbb - Xcc |
- |
1.065 |
- |
1.069 |
- |
1.45 |
|
|
Xbb |
|
0.806 |
|
0.801 |
|
|
|
|
Xcc |
|
1.871 |
|
1.869 |
|
|
|
|
|Xab| |
|
2.760 |
|
2.764 |
|
|
|
|
|
|
|
|
|
|
|
|
|
RSD |
|
0.030 (1.3 %) |
|
0.030 (1.3 %) |
|
|
|
|
|
|
|
|
|
|
|
|
|
Xxx |
|
2.328 |
|
2.328 |
|
|
|
|
Xyy |
|
1.871 |
|
1.869 |
|
|
|
|
Xzz |
- |
4.199 |
- |
4.198 |
|
|
|
|
ETA |
- |
0.109 |
- |
0.109 |
|
|
|
|
Øz,a |
|
28.88 |
|
28.94 |
|
|
|
|
Øa,CN |
|
28.29 |
|
28.36 |
|
|
|
|
Øz,CN |
|
0.58 |
|
0.57 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
| Table 2. Cyanoallene. Selected structure parameters, ~ re (Å
and degrees). The complete structures are given here in Z-matrix format. |
| |
|
|
|
| Point Group Cs |
|
~ re(1) |
~ re(2) |
|
|
|
|
|
NC(7) |
1.1576 |
1.1577 |
| C(7)C(5) |
1.4310 |
1.4297 |
| C(5)H |
1.0844 |
1.0828 |
| C(5)=C(4) |
1.3131 |
1.3124 |
| C(4)=C(2) |
1.3092 |
1.3012 |
| C(2)H |
1.0827 |
1.0819 |
| N tilts away from C=C=C |
NC(7)C(5) |
178.42 |
178.44 |
|
C(7)C(5)C(4) |
121.78 |
121.82 |
|
C(5)C(4)C(2) |
179.14 |
179.55 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Table 3. Cyanoallene. Rotational Constants (MHz). |
|
|
|
|
|
|
|
~ re(1) |
~ re(2) |
Expt. |
|
|
|
|
|
|
A |
25 898.4 |
25 802.8 |
|
|
B |
2 692.6 |
2 699.9 |
|
|
C |
2 480.8 |
2 486.2 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
[1] A.Bouchy, J.Demaison, G.Roussy, and J.Barriol, J.Mol.Struct. 18,211(1973). |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents |
|
|
|
|
|
Molecules/Nitrogen |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
H2CCCHCN.html |
|
|
|
|
|
|
Last
Modified 19 Nov 2007 |
|
|
|
|
|
|
|
|
|
|