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CF(CN)NBr |
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in
N-Bromocyanofluoromethanimine |
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Calculation of Br nqcc tensors in
N-bromocyanofluoromethanimine was made on (1) the partial ro
structure of Durig et al [1], and on (2) a structure given by MP2/6-311+G(3df) optimization with
approximate re bond lengths for CF, C-C, and CN.
These calculated nqcc's are compared with the experimental values
in Table 1. Structure parameters are given in Table 2. |
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In Table 1, 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. 79Br
nqcc's in CF(CN)NBr (MHz). Calculation was made on (1) the
partial ro structure of Durig et al [1], and on (2)
a structure given by MP2/6-311+G(3df) optimization with approximate re
bond lengths for CF, C-C, and CN. |
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Calc (1) |
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Calc (2) |
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Expt. [1] |
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Xaa |
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692.03 |
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674.61 |
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638.54(165) |
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Xbb |
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338.37 |
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326.41 |
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308.20(121 |
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Xcc |
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353.66 |
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348.19 |
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330.34(142) |
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|Xab| |
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366.00 |
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365.83 |
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371.96(37) |
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RMS |
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37.93 (8.91 %) |
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25.50 (5.99 %) |
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RSD |
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1.58 (0.39 %) |
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1.58 (0.39 %) |
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Xxx |
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455.14 |
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445.86 |
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436.85(116) |
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Xyy |
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353.66 |
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348.19 |
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330.34(142) |
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Xzz |
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808.80 |
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794.05 |
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767.19(142) |
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ETA |
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0.1255 |
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0.1230 |
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0.1349(28) |
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Øz,a |
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17.69 |
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18.08 |
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19.080(38) |
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Øa,NBr |
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Øz,NBr |
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Table 2. 81Br
nqcc's in CF(CN)NBr (MHz). Calculation was made on (1) the
partial ro structure of Durig et al [1], and on (2)
a structure given by MP2/6-311+G(3df) optimization with approximate re
bond lengths for CF, C-C, and CN. |
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Calc (1) |
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Calc (2) |
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Expt. [1] |
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Xaa |
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577.77 |
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563.21 |
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553.59(119) |
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Xbb |
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282.30 |
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272.31 |
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267.58(82) |
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Xcc |
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295.48 |
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290.90 |
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286.01(104) |
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|Xab| |
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306.34 |
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306.19 |
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310.40(33) |
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RMS |
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17.23 (4.67 %) |
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6.80 (1.84 %) |
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RSD |
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1.38 (0.40 %) |
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1.38 (0.40 %) |
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Xxx |
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380.25 |
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372.50 |
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371.71(88) |
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Xyy |
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295.48 |
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290.90 |
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286.01(104) |
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Xzz |
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675.73 |
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663.40 |
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657.72(106) |
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ETA |
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0.1255 |
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0.1230 |
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0.1303(23) |
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Øz,a |
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17.73 |
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18.12 |
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18.544(31) |
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Øa,NBr |
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Øz,NBr |
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| Table 3. Molecular structure
parameters, (1) partial ro [1] and (2) MP2/6-311+G(3df)
optimization with approximate re bond lengths for CF, C-C,
and CN (Å and degrees). * denotes assumed value. |
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r (1) |
r (2) |
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N=C |
1.164 * |
1.1576 |
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C-C |
1.422(9) |
1.4369 |
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NBr |
1.850 * |
1.8540 |
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N=C |
1.249 * |
1.2709 |
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C-F |
1.349(15) |
1.3215 |
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N=CC |
180.0 * |
179.12 |
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N=CC |
121.6(9) |
119.12 |
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CNBr |
117.0 * |
115.23 |
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NCF |
125.8 * |
127.19 |
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[1] J.R.Durig, H.Nanaie, and
D.D.DesMarteau, J.Chem.Phys. 99,4340(1993). |
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CF2NBr |
CF2NH |
CF2NF |
CF2NCl |
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Table of Contents |
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Molecules/Bromine |
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CF_CN_NBr.html |
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Last
Modified 30 April 2010 |
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