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4-F-C5H4N
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in 4-Fluoropyridine |
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Calculation was made here of the nitrogen nqcc's in 4-fluoropyridine on a molecular structure given by B3P86/6-31G(3d,3p)
optimization. These are shown 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 Tables 1, 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 4-Fluoropyridine (MHz). Calculation
was made on the B3P86/6-31G(3d,3p) ropt structure. |
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Calc. |
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Expt. |
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14N |
Xaa |
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4.761 |
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Xbb |
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1.589 |
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Xcc |
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3.172 |
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ETA * |
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0.332 |
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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. 4-Fluoropyridine and Pyridine. Molecular structure parameters, ropt (Å
and degrees). |
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4-F-Pyridine |
Pyridine |
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N(1)C(2) |
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1.3330 |
1.3336 |
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C(2)C(3) |
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1.3901 |
1.3904 |
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C(3)C(4) |
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1.3829 |
1.3885 |
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C(4)F(4) |
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1.3367 |
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C(2)H(2) |
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1.0873 |
1.0880 |
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C(3)H(3) |
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1.0830 |
1.0845 |
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C(6)N(1)C(2) |
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117.00 |
117.03 |
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N(1)C(2)C(3) |
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124.25 |
123.80 |
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C(2)C(3)C(4) |
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116.80 |
118.44 |
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C(3)C(4)C(5) |
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120.91 |
118.50 |
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N(1)C(2)H(2) |
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116.11 |
115.94 |
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C(2)C(3)H(3) |
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122.24 |
120.21 |
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| Table 3. 4-Fluoropyridine. Atomic coordinates, ropt. |
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a (Å) |
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b (Å) |
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N(1) |
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1.8476 |
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0.0 |
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C(2,6) |
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1.1510 |
± |
1.1366 |
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C(3.5) |
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0.2375 |
± |
1.2031 |
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C(4) |
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0.9194 |
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0.0 |
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Cl(4) |
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2.2561 |
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0.0 |
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H(2,6) |
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1.7334 |
± |
2.0548 |
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H(3,5) |
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0.7707 |
± |
2.1458 |
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| Table 4. 4-Fluoropyridine. Rotational Constants
(MHz). |
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Calc ropt |
Expt. |
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A |
6049.9 |
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B |
2593.4 |
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C |
1815.2 |
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Related ... |
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M.J.S.Dewar, Y.Yamaguchi, S.Doraiswamy, S.D.Sharma, and S.H.Suck,
Chem.Phys. 41,21(1979). |
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S.D.Sharma and S.Doraiswamy, Chem.Phys.Lett. 41,192(1976). |
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Pyridine |
2-Chloropyridine |
3-Chloropyridine
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2-Fluoropyridine |
3-Fluoropyridine |
4-Chloropyridine |
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2-Bromopyridine |
3-Bromopyridine |
4-Bromopyridine |
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Table of Contents
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Molecules/Nitrogen |
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4MFP.html |
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Last
Modified 15 Nov 2003 |
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