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CF2BrCN |
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Bromine
and Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in
Bromodifluoroacetonitrile
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Calculation was made here of
the Br and N nqcc tensors in CF2BrCN on approximate
equilibrium (~re) molecular structures given by (1) MP2/aug-cc-pVTZ
optimization with empirically corrected C-C, CN, CF, and CBr bond
lengths,
and (2) MP2/6-311+G(3df,3pd)
optimization also with empirically corrected C-C, CN, CF, and CBr bond
lengths.
Calculated nqcc tensors are given 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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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 CF2BrCN
(MHz). Calculation was made on (1) MP2/aug-cc-pVTZ and (2)
MP2/6-311+G(3df,3pd) ~re
molecular structures. |
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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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519.87 |
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522.17 |
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512.643(6) |
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Xbb |
- |
209.31 |
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210.32 |
- |
204.693(6) |
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Xcc |
- |
310.56 |
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311.86 |
- |
307.915(5) |
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|Xab| |
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292.72 |
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292.98 |
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297.0(1) |
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RMS |
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5.18 (1.52 %) |
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6.78 (1.98 %) |
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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 |
- |
312.28 |
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313.09 |
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311.70(6) |
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Xyy |
- |
310.56 |
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311.86 |
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307.915(5) |
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Xzz |
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622.84 |
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624.94 |
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619.65(6) |
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ETA |
- |
0.0028 |
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0.0020 |
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0.0061(1) |
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Øz,a |
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19.38 |
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19.33 |
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19.814(5) |
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Øa,CBr |
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20.99 |
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20.96 |
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Øz,CBr |
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1.61 |
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1.62 |
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Table 2. 14N
nqcc's in CF279BrCN
(MHz). Calculation was made on (1) MP2/aug-cc-pVTZ and (2)
MP2/6-311+G(3df,3pd) ~re
molecular structures. |
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Calc (1) |
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Calc (2) |
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Expt [1] |
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Xaa |
- |
0.787 |
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0.781 |
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0.747(4) |
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Xbb |
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1.682 |
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1.684 |
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1.673(6) |
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Xcc |
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2.469 |
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2.465 |
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2.420(4) |
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|Xab| |
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3.329 |
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3.335 |
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3.4(1) |
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RMS |
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0.037 (2.3 %) |
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0.033 (2.0 %) |
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %) |
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Xxx |
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2.124 |
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2.133 |
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2.22(10) |
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Xyy |
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2.469 |
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2.465 |
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2.420(4) |
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Xzz |
- |
4.594 |
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4.597 |
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4.64(10) |
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ETA |
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0.075 |
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0.072 |
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0.042(21) |
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Øz,a |
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48.83 |
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48.85 |
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48.9(1) |
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Øa,CN |
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49.15 |
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49.28 |
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Øz,CN |
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0.33 |
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0.43 |
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Table 3. 81Br
nqcc's in CF2BrCN
(MHz). Calculation was made on (1) MP2/aug-cc-pVTZ and (2)
MP2/6-311+G(3df,3pd) ~re
molecular structures. |
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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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436.30 |
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438.22 |
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430.265(4) |
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Xbb |
- |
176.84 |
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177.67 |
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173.037(6) |
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Xcc |
- |
259.46 |
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260.55 |
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257.228(4) |
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|Xab| |
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242.09 |
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242.31 |
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245.5(1) |
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RMS |
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4.32 (1.50 %) |
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5.65 (1.97 %) |
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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 |
- |
260.90 |
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261.58 |
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260.31(6) |
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Xyy |
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259.46 |
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260.55 |
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257.228(4) |
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Xzz |
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520.36 |
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522.12 |
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517.54(6) |
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ETA |
- |
0.0028 |
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0.0020 |
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0.0060(1) |
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Øz,a |
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19.15 |
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19.10 |
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19.570(6) |
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Øa,CBr |
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20.76 |
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20.72 |
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Øz,CBr |
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1.61 |
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1.62 |
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Table 4. 14N
nqcc's in CF281BrCN
(MHz). Calculation was made on (1) MP2/aug-cc-pVTZ and (2)
MP2/6-311+G(3df,3pd) ~re
molecular structures. |
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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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0.760 |
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0.754 |
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0.723(3) |
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Xbb |
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1.709 |
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1.710 |
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1.703(5) |
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Xcc |
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2.469 |
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2.465 |
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2.426(4) |
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|Xab| |
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3.325 |
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3.331 |
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3.1(1) |
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RMS |
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0.033 (2.0 %) |
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0.029 (1.8 %) |
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %) |
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Xxx |
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2.124 |
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2.132 |
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1.93(10) |
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Xyy |
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2.469 |
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2.465 |
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2.426(4) |
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Xzz |
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4.594 |
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4.597 |
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4.35(10) |
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ETA |
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0.075 |
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0.072 |
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0.115(23) |
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Øz,a |
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49.06 |
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49.08 |
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49.5(1) |
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Øa,CN |
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49.38 |
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49.51 |
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Øz,CN |
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0.33 |
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0.43 |
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| Table 5.
Bromodifluoroacetonitrile. Structure parameters
(Å
and degrees). (1) MP2/aug-cc-pVTZ optimized
structure with ~re C-C, CN, CF, and CBr bond lengths, and
(2)
MP2/6-311+G(3df,3pd) optimized
structure with ~re C-C, CN, CF, and CBr bond lengths.
Complete ropt and ~re structures are given here
in Z-matrix format. |
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~re(1) |
~re(2) |
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CC |
1.4692 |
1.4710 |
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CN |
1.1564 |
1.1560 |
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CBr |
1.9243 |
1.9291 |
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CF |
1.3348 |
1.3354 |
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BrCC |
109.99 |
110.07 |
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CCN |
179.86 |
179.69 |
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BrCF |
109.58 |
109.50 |
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FCF |
107.93 |
108.14 |
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| Table 6. CF279BrCN.
Rotational constants (MHz). (1)
MP2/aug-cc-pVTZ optimized
structure with ~re C-C, CN, CF, and CBr bond lengths, and
(2)
MP2/6-311+G(3df,3pd) optimized
structure with ~re C-C, CN, CF, and CBr bond lengths. |
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~re(1) |
~re(2) |
Expt [1] |
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A |
3480.53 |
3477.18 |
3464.121(1) |
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B |
1745.44 |
1738.90 |
1742.5317(3) |
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C |
1459.76 |
1455.93 |
1456.3421(3) |
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[1] G.S.Grubbs II, W.C.Bailey, and
S.A.Cooke, J.Mol.Struct. 987,255(2011). |
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CHFClCN |
CHFBrCN |
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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CF2BrCN.html |
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Last
Modified 27 Dec 2010 |
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