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p-C6H4FCN
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in para-Fluorobenzonitrile |
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Calculation of the nitrogen nqcc's
in p-fluorobenzonitrile was made here on a molecular structure given by
B3P86/6-31G(3d,3p) optimization. These are compared with the
experimental nqcc's of Böttcher and Sutter [1,2] in Table 1. Structure parameters are
given in Table 2, atomic coordinates in Table 3. |
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In Table 1, 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 nqcc's. |
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Table 1. Nitrogen nqcc's in p-Fluorobenzonitrile (MHz). Calculation
was made on the B3P86/6-31G(3d,3p) ropt structure. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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4.237 |
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4.233(5) |
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Xbb |
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2.373 |
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2.337(6) |
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Xcc |
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1.864 |
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1.897(6) |
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ETA * |
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0.120 |
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RMS |
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0.028 (1.0 %) |
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RSD |
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0.030 (1.3 %) |
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* ETA = (Xbb
- Xcc)/Xaa = (Xxx - Xyy)/Xzz. |
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| Table 2. p-Fluorobenzonitrile. Molecular structure parameters, ropt (Å
and degrees). |
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CN |
1.1583 |
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C(1)C |
1.4275 |
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C(1)C(2) |
1.3995 |
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C(2)C(3) |
1.3853 |
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C(3)C(4) |
1.3862 |
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C(2)H(2) |
1.0835 |
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C(3)H(3) |
1.0832 |
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C(4)F(4) |
1.3372 |
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C(6)C(1)C(2) |
120.01 |
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C(1)C(2)C(3) |
120.15 |
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C(2)C(3)C(4) |
118.57 |
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C(3)C(4)C(5) |
122.56 |
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C(1)C(2)H(2) |
119.59 |
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C(2)C(3)H(3) |
121.77 |
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For comparison, the B3P86/6-31G(3d,3p) optimized molecular
structure of benzene is CC = 1.3909 Å and CH = 1.0851 Å. |
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| Table 3. p-Fluorobenzonitrile. Atomic coordinates, ropt. |
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a (Å) |
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b (Å) |
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N |
- |
3.6584 |
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0.0 |
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C |
- |
2.5002 |
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0.0 |
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C(1) |
- |
1.0726 |
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0.0 |
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C(2,6) |
- |
0.3730 |
± |
1.2120 |
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C(3,5) |
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1.0123 |
± |
1.2156 |
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C(4) |
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1.6784 |
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0.0 |
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H(2,6) |
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0.9215 |
± |
2.1464 |
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H(3,5) |
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1.5801 |
± |
2.1381 |
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F(4) |
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3.0156 |
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0.0 |
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[1] O.Böttcher and D.H.Sutter, Z.Naturforsch.
43a,47(1988). |
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[2] O.Böttcher and D.H.Sutter, Z.Naturforsch. 41a,752(1986). |
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Benzonitrile |
Pentafluorobenzonitrile |
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o-Fluorobenzonitrile |
o-Tolunitrile |
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m-Fluorobenzonitrile |
m-Tolunitrile |
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2,3-Difluorobenzonitrile |
p-Tolunitrile |
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Table of Contents
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Molecules/Nitrogen |
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pC6H4FCN.html |
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Last
Modified 14 March 2004 |
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