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C6F5CN |
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Pentafluorobenzonitrile |
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Calculation of the nitrogen nqcc's
in pentafluorobenzonitrile was made here on a molecular structure given by
B3P86/6-31G(3d,3p) optimization. These are compared with the
experimental nqcc's of Kamaee et al. [1,2] in Table 1. Structure parameters are
given in Table 2, atomic coordinates in Table 3, and rotational
constants in Table 4. |
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Subscripts a,b,c
refer to the principal axes of the inertia tensor. ETA = (Xbb - Xcc)/Xaa
= (Xxx - Xyy)/Xzz, where x,y,z are
principal axes of the nqcc tensor.
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RMS is the root mean square differene between calculated and
experimental nqcc's (percent of average experimental nqcc). RSD
is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for
calculation of the efg's/nqcc's. |
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Table 1. Nitrogen nqcc's in Pentafluorobenzonitrile (MHz). Calculation
was made on the B3P86/6-31G(3d,3p) ropt structure. |
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Calc. |
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Expt. [1,2] *
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14N |
Xaa |
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4.420 |
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4.3871(8) |
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Xbb |
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2.479 |
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2.4096(15) |
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Xcc |
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1.941 |
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1.9776(15) |
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ETA |
- |
0.122 |
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RMS |
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0.049 (1.7 %) |
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RSD |
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0.030 (1.3 %) |
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* Calculated here from experimental 1.5Xaa = -6.5807(12) and 0.25(Xbb - Xcc) = 0.10804(68) MHz using Kisiel's program QDIAG. |
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| Table 2. Pentafluorobenzonitrile and Benzonitrile. B3P86/6-31G(3d,3p) ropt molecular structure parameters (Å
and degrees). |
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C6X5CN |
X = F |
X = H |
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C(1)C(2) |
1.3977 |
1.3988 |
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C(2)C(3) |
1.3860 |
1.3871 |
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C(3)C(4) |
1.3910 |
1.3909 |
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C(1)C(7) |
1.4207 |
1.4290 |
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C(7)N |
1.1569 |
1.1580 |
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C(2)X(2) |
1.3216 |
1.0839 |
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C(3)X(3) |
1.3232 |
1.0844 |
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C(4)X(4) |
1.3196 |
1.0849 |
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C(6)C(1)C(2) |
118.37 |
120.21 |
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C(1)C(2)C(3) |
121.11 |
119.61 |
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C(2)C(3)C(4) |
119.47 |
120.18 |
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C(3)C(4)C(5) |
120.48 |
120.21 |
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C(1)C(2)X(2) |
119.88 |
119.54 |
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C(2)C(3)X(3) |
120.62 |
119.71 |
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| Table 3. Pentafluorobenzonitrile. Atomic coordinates, ropt. |
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a (Å) |
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b (Å) |
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N |
- |
3.7902 |
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0.0 |
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C(7) |
- |
2.6332 |
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0.0 |
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C(1) |
- |
1.2125 |
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0.0 |
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C(2,6) |
- |
0.4965 |
± |
1.2004 |
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C(3,5) |
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0.8895 |
± |
1.2075 |
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C(4) |
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1.5799 |
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0.0 |
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F(2,6) |
- |
1.1432 |
± |
2.3529 |
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F(3,5) |
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1.5576 |
± |
2.3496 |
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F(4) |
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2.8995 |
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0.0 |
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| Table 4. Pentafluorobenzonitrile. Rotational Constants
(MHz). |
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Calc ropt |
Expt. [1,2] |
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A |
1032.0 |
1029.368635(32) |
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B |
767.5 |
764.5952880(91) |
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C |
440.2 |
438.7218484(60) |
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[1] M.Kamaee, M.Sun, H.Luong, and J. van Wijngaarden, J.Phys.Chem. A 119(41),10279(2015).
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[2] M.Kamaee and J. van Wijngaarden, Abstract WJ13, 69th International
Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill. 2014.
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M.Krüger and H.Dreizler, Z.Naturforsch.
47a,865(1992): Xaa = -4.51(41), Xbb = 2.50(23), Xcc = 2.01(23) MHz.
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Benzonitrile |
2,3-Difluorobenzonitrile
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o-Fluorobenzonitrile |
o-Tolunitrile |
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m-Fluorobenzonitrile |
m-Tolunitrile |
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p-Fluorobenzonitrile |
p-Tolunitrile |
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Table of Contents
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Molecules/Nitrogen |
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C6F5CN.html |
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Last
Modified 9 Aug 2014 |
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