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NF2H
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Difluoroamine |
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In Tables 1 and 2, 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 a-axis, these
are perpendicular to the symmetry plane of the molecule. Ø (degrees)
is the angle between its subscripted parameters. ETA = (Xxx
- Xyy)/Xzz. |
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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 B3PW91/6-311+G(df,pd) model for calculation of
the nqcc's. |
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Table 1. Nitrogen nqcc's
in NF2H (MHz). Calculation was made on the effective molecular structure of Lide [1]. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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6.284 |
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6.35(10) |
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Xbb - Xcc |
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10.144 |
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10.29(25) |
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Xbb |
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1.930 |
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1.97 |
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Xcc |
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- 8.214 |
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- 8.32 |
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|Xbc| |
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2.585 |
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RMS |
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0.08 (1.4 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.551 |
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Xyy |
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6.284 |
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Xzz |
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- 8.835 |
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ETA |
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0.422 |
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Øz,c |
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13.5 |
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Øc,NH |
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22.4 |
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Øz,NH |
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35.9 |
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Calculated and experimental Xaa and
(Xbb - Xcc) agree to within the uncertainties
in the experimental values. |
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Table 2. Nitrogen nqcc's
in NF2H (MHz). Calculation was made on the ab initio equilibrium molecular structure of Demaison et al. [2]. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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6.323 |
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6.35(10) |
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Xbb - Xcc |
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10.117 |
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10.29(25) |
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Xbb |
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1.897 |
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1.97 |
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Xcc |
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- 8.220 |
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- 8.32 |
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|Xbc| |
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2.631 |
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RMS |
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0.07 (1.3 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.540 |
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Xyy |
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6.323 |
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Xzz |
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- 8.863 |
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ETA |
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0.427 |
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Øz,c |
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13.74 |
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Øc,NH |
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23.14 |
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Øz,NH |
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36.88 |
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Calculated and experimental Xaa and
(Xbb - Xcc) agree to within the uncertainties
in the experimental values. |
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| Table 3. Molecular structure parameters, ro [1] (Å and degrees). |
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ro [1] |
re [2] |
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NH |
1.026 |
1.0232 |
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NF |
1.400 |
1.3889 |
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FNF |
102.9 |
103.15 |
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HNF |
99.8 |
100.14 |
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[1] D.R.Lide Jr., J.Chem.Phys. 38,456(1963). |
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[2] J.Demaison, L.Margulès, and J.E.Boggs, Chem.Phys. 260,65(2000). |
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NFH2 |
NH3 |
NF3 |
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NH2Cl |
NCl3 |
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Table of Contents |
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Molecules/Nitrogen |
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NF2H.html |
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Last
Modified 1 July 2008 |
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