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C6F5NC
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Isocyanopentafluorobenzene |
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Calculation of the nitrogen nqcc's
in isocyanopentafluorobenzene was made here on a molecular structure given by
B3P86/6-31G(3d,3p) optimization. These are compared with the
experimental nqcc's of Krüger and Dreizler [1] 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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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 Isocyanopentafluorobenzene (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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0.932 |
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0.96(11) |
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Xbb |
- |
0.821 |
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0.79(6) |
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Xcc |
- |
0.111 |
- |
0.17(6) |
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ETA * |
- |
0.762 |
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RMS |
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0.04 (6.5 %) |
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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. Isocyanopentafluorobenzene and Pentafluorobenzonitrile. B3P86/6-31G(3d,3p) ropt molecular structure parameters (Å
and degrees). |
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C6F5NC |
C6F5CN |
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C(1)C(2) |
1.3970 |
1.3977 |
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C(2)C(3) |
1.3867 |
1.3860 |
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C(3)C(4) |
1.3903 |
1.3911 |
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C(1)C(7) |
1.1769 * |
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C(7)N |
1.3638 * |
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C(2)F(2) |
1.3220 |
1.3219 |
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C(3)F(3) |
1.3237 |
1.3232 |
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C(4)F(4) |
1.3216 |
1.3196 |
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C(6)C(1)C(2) |
118.78 |
118.29 |
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C(1)C(2)C(3) |
120.74 |
121.16 |
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C(2)C(3)C(4) |
119.75 |
119.47 |
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C(3)C(4)C(5) |
120.24 |
120.44 |
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C(1)C(2)F(2) |
119.81 |
119.88 |
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C(2)C(3)F(3) |
120.31 |
120.59 |
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* In isocyanobenzene,
C(7)N = 1.1749 Å and NC(1) = 1.3799 Å. |
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| Table 3. Isocyanopentafluorobenzene. Atomic coordinates, ropt. |
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a (Å) |
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b (Å) |
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N |
- |
3.7676 |
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0.0 |
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C(7) |
- |
2.5902 |
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0.0 |
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C(1) |
- |
1.2264 |
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0.0 |
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C(2,6) |
- |
0.5151 |
± |
1.2024 |
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C(3,5) |
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0.8716 |
± |
1.2055 |
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C(4) |
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1.5642 |
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0.0 |
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F(2,6) |
- |
1.1676 |
± |
2.3521 |
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F(3,5) |
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1.5371 |
± |
2.3498 |
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F(4) |
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2.8859 |
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0.0 |
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| Table 4. 2,3-Difluorobenzonitrile. Rotational Constants
(MHz). |
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Calc ropt |
Expt. [1] |
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A |
1032.2 |
1029.6868(47) |
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B |
794.6 |
792.2069(29) |
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C |
449.0 |
447.72765(7) |
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[1] M.Krüger and H.Dreizler, Z.Naturforsch.
47a,865(1992). |
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HNC |
HCCNC |
CH3NC |
(CH3)3CNC |
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CNCN |
CF3NC |
CH2CHNC |
CH3CH2NC |
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Isocyanobenzene |
Pentafluorobenzonitrile |
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Table of Contents
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Molecules/Nitrogen |
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C6F5NC.html |
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Last
Modified 13 Nov 2003 |
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