|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
NH2CN |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Nitrogen
|
|
|
Nuclear
Quadrupole Coupling Constants |
|
|
|
in Cyanamide |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Calculation of the nitrogen nqcc tensors in cyanamide was made on the reBO molecular
structure of Damaison et al. [1].
These are compared with the experimental nqcc's [2,3] in Tables 1 and 2. Structure parameters are given in Table 3. |
|
|
|
|
|
|
|
|
|
|
|
|
Subscripts a,b,c refer to the principal axes of the inertia
tensor, subscripts x,y,z to the principal axes of the nqcc tensor.
The nqcc y-axis is chosen coincident with the inertia b-axis, these
are perpendicular to the Cs plane of the molecule. Ø (degrees)
is the angle between its subscripted parameters. ETA = (Xxx
- Xyy)/Xzz. |
|
|
|
|
|
|
|
|
|
|
|
|
RMS is the root mean square
difference between calculated and experimental nqcc's (percentage of
average experimental nqcc). RSD is the residual stand deviation
of calibration of the model for calculation of
the nqcc's. |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
|
Table 1. 14N
(amine) nqcc's in NH2CN (MHz). Calculation was made on the reBO structure [1]. |
|
| |
|
|
|
|
|
|
|
|
|
|
|
Calc.
|
|
Expt. [2] |
|
Expt. [3] |
|
| |
|
|
|
|
|
|
|
|
|
Xaa |
|
2.888 |
|
3.124(11) |
|
3.051(18) |
|
|
Xbb |
|
1.682 |
|
1.821(8) |
|
1.851 |
|
|
Xcc |
- |
4.570 |
- |
4.945 |
- |
4.902(16) |
|
|
|Xac| |
|
1.342 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
RMS |
|
|
|
0.268 (8.1 %) |
|
0.235 (7.2 %) |
|
|
RSD |
|
|
|
0.030 (1.3 %) |
|
0.030 (1.3 %) |
|
|
|
|
|
|
|
|
|
|
|
Xxx |
|
3.122 |
|
|
|
|
|
|
Xyy |
|
1.682 |
|
|
|
|
|
|
Xzz |
- |
4.804 |
|
|
|
|
|
|
ETA |
- |
0.300 |
|
|
|
|
|
|
Øx,a |
|
9.89 |
|
|
|
|
|
|
Øx,NC |
|
2.75 |
|
|
|
|
|
|
Øx,NC |
|
12.64 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
|
Table 2. 14N
(cyano)
nqcc's in NH2CN (MHz). Calculation was made on the reBO structure [1]. |
|
| |
|
|
|
|
|
|
|
|
|
|
|
Calc. |
|
Expt. [2] |
|
Expt. [3] |
|
| |
|
|
|
|
|
|
|
|
|
Xaa |
- |
3.345 |
- |
3.341(11) |
- |
3.316(18) |
|
|
Xbb |
|
2.917 |
|
2.881(7) |
|
2.862 |
|
|
Xcc |
|
0.429 |
|
0.460 |
|
0.454(16) |
|
|
|Xac| |
|
0.084 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
RMS |
|
|
|
0.023 (1.1 %) |
|
0.039 (1.7 %) |
|
|
RSD |
|
|
|
0.030 (1.3 %) |
0.030 (1.3 %) |
|
|
|
|
|
|
|
|
|
|
|
Xxx |
|
0.430 |
|
|
|
|
|
|
Xyy |
|
2.917 |
|
|
|
|
|
|
Xzz |
- |
3.347 |
|
|
|
|
|
|
ETA |
|
0.743 |
|
|
|
|
|
|
Øz,a |
|
1.27 |
|
|
|
|
|
|
Øa,CN |
|
0.19 |
|
|
|
|
|
|
Øz,CN |
|
1.46 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Table 3. NH2CN Structure parameters, reBO [1] (Å and degrees). Pyramidal. |
| |
|
|
|
CN(cy) |
1.1587 |
|
N(am)C |
1.3482 |
|
NH |
1.0072 |
|
HNC |
113.39 |
|
NCN |
177.06 |
|
HNCN |
115.39 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
[1] J.Demaison, A.G.Császár, I.Kleiner, and H.Møllendal, J.Chem.Phys.A 111,2574(2007).
|
|
|
[2] R.D.Brown, P.D.Godfrey, M.Head-Gordon, K.H.Wiedenmann, and B.Kleibömer, J.Mol.Spectrosc. 130,213(1988). |
|
|
[3] W.G.Read, E.A.Cohen, and H.M.Pickett, J.Mol.Spectrosc. 115,316(1986). |
|
|
|
|
|
|
|
|
|
|
|
|
J.K.Tyler, J.Sheridan, and C.C.Costain, J.Mol.Spectrosc. 43,248(1972) |
|
|
J.N.Macdonald, D.Taylor, J.K.Tyler, and J.Sheridan, J.Mol.Spectrosc. 26,285(1968). |
|
|
D.J.Millen, G.Topping, and D.R.Lide Jr. J.Mol.Spectrosc. 8,153(1962). |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
NH2F |
NH2OH |
BH2NH2 |
BF2NH2 |
|
|
B2H5NH2 |
NCl3 |
NH3 |
NH2Cl |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents |
|
|
|
|
|
Molecules/Nitrogen |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
NH2CN.html |
|
|
|
|
|
|
Last
Modified 15 Jan 2008 |
|
|
|
|
|
|
|
|
|
|