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CF2NBr
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Nitrogen and Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in N-Bromodifluoromethanimine |
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In Tables 1 and 2, the subscripts
a,b,c refer to the principal axes of the inertia tensor.
Subscripts x,y,z refer to the principal axes of the nqcc tensor.
The nqcc y-axis is chosen coincident with the c-axis. Ø
(degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz. |
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RMS is the root measn square
difference between calculated and experimental diagonal nqcc. RSD
is the residual standard deviation of the calibration of the
computional model for calculation of the nqcc's. |
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Table 1. Nitrogen
nqcc's in CF2NBr (MHz). |
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14N in CF2N79Br |
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Calc. |
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Expt. [1] |
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Xaa |
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3.388 |
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2.39(25) |
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Xbb |
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3.100 |
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2.73(13) |
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Xcc |
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0.289 |
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0.34(13) |
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|Xab| |
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1.722 |
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14N in CF2N81Br |
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Xaa |
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3.388 |
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1.83(32) |
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Xbb |
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3.100 |
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2.45(16) |
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Xcc |
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0.289 |
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0.62(16) |
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|Xab| |
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1.722 |
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Table 2. Bromine
nqcc's in CF2NBr (MHz). |
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Calc. |
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Expt. [1] |
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79Br |
Xaa |
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586.04 |
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584.34(26) |
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Xbb |
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202.45 |
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202.04(13) |
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Xcc |
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383.60 |
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382.30(13) |
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|Xab| |
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483.16 |
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479.45(15) |
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RMS |
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1.26 (0.32 %) |
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RSD |
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1.58 (0.39 %) |
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Xxx |
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431.80 |
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428.91(14) |
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Xyy |
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383.60 |
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382.30(13) |
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Xzz |
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815.40 |
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811.21(24) |
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ETA |
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0.0591 |
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0.0575(2) |
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Øz,a |
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25.39 |
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25.323(8) |
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Øa,NBr |
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27.44 |
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Øz,NBr |
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2.05 |
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81Br |
Xaa |
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489.60 |
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487.49(36) |
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Xbb |
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169.12 |
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168.45(18) |
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Xcc |
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320.48 |
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319.04(18) |
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|Xab| |
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403.68 |
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400.44(15) |
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RMS |
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1.52 (0.47 %) |
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RSD |
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1.38 (0.40 %) |
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| Table 3. Molecular structure parameters ro [2]
(Å and degrees). |
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NBr |
1.871 |
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CN |
1.258 |
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CF |
1.309 |
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NCFt |
120.5 |
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NCFc |
129.0 |
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CNBr |
113.7 |
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[1] P.Groner, H,Nanaie, J.R.Durig, D.D.DesMarteau, and C.W.Bauknight
Jr, J.Chem.Phys. 91,5934(1989). |
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[2] P.Groner, J.R.Durig, D.D.DesMarteau,
and S.-H.Hwang, J.Chem.Phys. 110,9411(1999). |
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CH2NH |
CF2NH |
CF2NF |
CF2NCl |
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Table of Contents |
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Molecules/Nitrogen |
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Molecules/Bromine |
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CF2NBr.html |
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Last
Modified 23 May 2003 |
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