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CHBrFCN |
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Bromine
and Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in
Bromofluoroacetonitrile
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The complete nqcc
tensors for bromine and nitrogen in bromofluoroacetonitrile have been
determined by Grubbs et al. [1]. Calculation was made here of
the nqcc tensors on a molecular structure given by MP2/aug-cc-pVTZ optimization with ~re
bond lengths for C-C, CN, CF, and CBr. Calculated and
experimental nqcc tensors are compared in
Tables 1 - 4. Structure parameters are given in
Table 5, rotational constants in
Table 6. |
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In Tables 1 - 4,
subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor.
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 diagonal nqcc's
(percentage of the average of the magnitudes of the experimental
nqcc's). RSD is the calibration residual standard deviation of
the model for calculation of the nqcc's. |
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Table 1. 79Br
nqcc's in CHBrFCN
(MHz). |
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Calc. |
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Expt. [1] |
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79Br
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Xaa |
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436.08 |
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427.6335(53) |
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Xbb |
- |
179.06 |
- |
175.5139(72) |
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Xcc |
- |
257.02 |
- |
252.1196(49) |
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|Xab| |
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300.90 |
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302.285(66) |
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|Xac| |
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215.07 |
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216.12(10) |
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|Xbc| |
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67.17 |
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69.088(64) |
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RMS |
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6.00 (2.0 %) |
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RSD |
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1.58 (0.39 %) |
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Xxx |
- |
327.78 |
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325.210(84) |
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Xyy |
- |
288.74 |
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287.012(65) |
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Xzz |
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616.52 |
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612.223(64) |
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ETA |
- |
0.0633 |
- |
0.0624(2) |
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Øz,CBr |
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1.47 |
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* The algebraic sign of the
product XabXacXbc is positive. |
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Table 2. 14N
nqcc's in CH79BrFCN
(MHz). |
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Calc. |
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Expt. [1] |
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14N
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Xaa |
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1.456 |
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1.4144(61) |
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Xbb |
- |
0.453 |
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0.4795(76) |
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Xcc |
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1.910 |
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1.8939(45) |
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|Xab| |
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3.183 * |
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3.17(11) |
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|Xac| |
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0.926 |
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0.95(22) |
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|Xbc| |
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1.160 |
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1.15(17) |
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RMS |
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0.030 (2.4 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.981 |
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Xyy |
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2.528 |
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Xzz |
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4.509 |
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ETA |
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0.121 |
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Øz,CN |
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0.27 |
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* The algebraic sign of the
product XabXacXbc is negative. |
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Table 3. 81Br
nqcc's in CHBrFCN
(MHz). |
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Calc. |
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Expt. [1] |
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81Br
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Xaa |
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365.92 |
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358.8494(58) |
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Xbb |
- |
151.08 |
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148.1170(79) |
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Xcc |
- |
214.84 |
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210.7324(54) |
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|Xab| |
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249.90 * |
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250.975(67) |
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|Xac| |
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179.67 |
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180.26(10) |
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|Xbc| |
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55.51 |
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57.54(35) |
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RMS |
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5.02 (2.1 %) |
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RSD |
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1.38 (0.40 %) |
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Xxx |
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273.85 |
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271.15(27) |
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Xyy |
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241.24 |
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240.21(32) |
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Xzz |
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515.09 |
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511.356(90) |
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ETA |
- |
0.0633 |
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Øz,CBr |
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1.47 |
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* The algebraic sign of the
product XabXacXbc is positive. |
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Table 4. 14N
nqcc's in CH81BrFCN
(MHz). |
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Calc. |
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Expt. [1] |
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14N
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Xaa |
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1.437 |
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1.3904(64) |
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Xbb |
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0.473 |
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0.5039(79) |
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Xcc |
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1.910 |
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1.8943(47) |
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|Xab| |
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3.186 |
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3.28(12) |
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|Xac| |
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0.923 |
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0.63(21) |
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|Xbc| |
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1.163 |
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1.33(47) |
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RMS |
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0.033 (2.6 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.981 |
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Xyy |
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2.528 |
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Xzz |
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4.509 |
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ETA |
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0.121 |
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Øz,CN |
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0.27 |
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* The algebraic sign of the
product XabXacXbc is negative. |
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| Table 5.
Bromofluoroacetonitrile. Selected structure parameters
(Å
and degrees). MP2/aug-cc-pVTZ optimized
structure with ~re C-C, CN, CF, and CBr bond lengths.
The ropt and ~re structures are given here
in Z-matrix format. |
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C-C |
1.4607 |
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CN |
1.1564 |
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CBr |
1.9309 |
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CF |
1.3562 |
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CH |
1.0859 |
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BrC-C |
109.58 |
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HC-C |
111.19 |
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FC-C |
109.95 |
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C-CN |
178.38 |
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BrCF |
109.97 |
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BrCH |
106.96 |
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HCF |
109.14 |
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| Table 6. CH79BrFCN.
Rotational constants (MHz). |
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Calc. |
Expt. [1] |
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A |
5649.96 |
5624.08166(96) |
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2093.64 |
2093.02793(24) |
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C |
1585.24 |
1581.79946(20) |
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[1] G.S.Grubbs II, B.E.Long,
R.A.Powoski, and S.A.Cooke, J.Mol.Spectrosc. 258,1(2009). |
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CHFClCN |
CF2BrCl |
CH2ClCN |
CH2BrCN |
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CHF2CN |
CH2FCN |
CH2BrCl |
CHF2Br |
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Table of Contents |
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Molecules/Nitrogen |
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Molecules/Bromine |
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CHBrFCN.html |
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Last
Modified 21 Sept 2009 |
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