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CHFICN |
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Nitrogen
and Iodine |
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Nuclear
Quadrupole Coupling Constants |
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in
Fluoroiodoacetonitrile
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Calculation was made of
the N and I nqcc tensors in CHFICN on an ~re
molecular structure given by (1) MP2/6-311+G(d,p)
optimization with ~re C-C, CN, and CF bond lengths.,
and (2) MP2/6-311+G(3df,3pd)
optimization with ~re C-C, CN, and CF bond lengths.
Calculated and
experimental nqcc tensors are compared in
Tables 1 and 2. Structure parameters are given in
Table 3, rotational constants in
Table 4. |
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In Tables 1 and 2,
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. 14N
nqcc's in CHFICN
(MHz). Calculation was made on structures (1) and (2) (see
above). |
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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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0.869 |
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0.878 |
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0.7741(53) |
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Xbb |
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1.031 |
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1.027 |
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1.1183(72) |
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Xcc |
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1.900 |
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1.905 |
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1.8924(49) |
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Xab |
- |
3.180
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3.164 |
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3.148(14) |
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Xac |
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0.757 |
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0.760 |
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0.836(40) |
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Xbc |
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1.309 |
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1.326 |
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1.46(20) |
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RMS |
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0.074 (5.9 %) |
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0.080 (6.3 %) |
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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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1.873 |
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1.858 |
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1.87(10) |
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Xyy |
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2.597 |
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2.604 |
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2.65(17) |
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Xzz |
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4.470 |
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4.462 |
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4.517(73) |
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ETA |
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0.162 |
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0.167 |
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0.171(45) |
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Øz,CN |
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0.14 |
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0.17 |
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Table 2. 127I
nqcc's in CHFICN
(MHz). Calculation was made on structures (1) and (2) (see
above). |
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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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1721.2 |
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1687.0 |
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1692.0710(52) |
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Xbb |
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801.8 |
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782.4 |
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787.9365(76) |
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Xcc |
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919.4 |
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904.6 |
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904.1345(56) |
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Xab |
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813.1
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816.2 |
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838.393(12) |
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Xac |
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667.7 |
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670.1 |
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682.369(33) |
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Xbc |
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- 144.4 |
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- 146.1 |
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- 155.74(15) |
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RMS |
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20.6 (1.82 %) |
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4.3 (0.38 %) |
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RSD |
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15.2 (1.23 %) |
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15.2 (1.23 %) |
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Xxx |
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1005.6 |
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990.1 |
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1004.55(14) |
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Xyy |
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1108.0 |
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1098.5 |
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1106.03(13) |
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Xzz |
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2113.6 |
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2088.6 |
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2110.581(25) |
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ETA |
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0.0484 |
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0.0519 |
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0.04808(9) |
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Øz,CN |
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1.43 |
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1.46 |
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| Table 3.
Fluoroiodoacetonitrile. Structure parameters
(Å
and degrees). (1) MP2/6-311+G(d,p) and (2)
MP2/6-311+G(3df,3pd) optimized
structures each with ~re C-C, CN, and CF bond lengths.
Optimized ropt and ~re structures are given here
in Z-matrix format. |
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Str (1) |
Str (2) |
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CC |
1.4569 |
1.4575 |
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CN |
1.1568 |
1.1569 |
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CI |
2.1658 |
2.1390 |
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CF |
1.3597 |
1.3609 |
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CH |
1.0885 |
1.0854 |
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ICC |
110.26 |
110.11 |
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HCC |
110.75 |
110.97 |
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FCC |
110.04 |
110.04 |
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CCN |
178.38 |
178.58 |
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ICF |
110.17 |
110.09 |
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ICH |
106.47 |
106.40 |
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HCF |
109.08 |
109.16 |
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| Table 4. CHFICN.
Rotational constants (MHz). (1) MP2/6-311+G(d,p) and (2)
MP2/6-311+G(3df,3pd) optimized
structures each with ~re C-C, CN, and CF bond lengths. |
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Str (1) |
Str (2) |
Expt [1] |
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A |
5430.70 |
5429.08 |
5371.7732(11) |
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B |
1543.61 |
1573.15 |
1572.53001(29) |
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C |
1238.19 |
1257.14 |
1253.30275(27) |
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[1] G.S.Grubbs II, G.Kadiwar,
W.C.Bailey, and S.A.Cooke, J.Chem.Phys. 132,024310(2010). |
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CHFClCN |
CHFBrCN |
CH2ClCN |
CH2BrCN |
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CHF2CN |
CH2FCN |
CH3I |
CF3I |
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CH3CN |
CF3CN |
CH2ICl |
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Table of Contents |
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Molecules/Nitrogen |
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Molecules/Iodine |
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CHFICN.html |
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Last
Modified 14 Feb 2010 |
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