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3-F-4-Cl-C5H3N
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 3-Fluoro-4-Chloropyridine
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Calculation was made of the
nitrogen and chlorine nqcc tensors in 3-fluoro-4-chloropyridine on a
molecular structure giveen by B3P86/6-31G(3d,3p) optimization.
These are shown in Tables 1 - 3. Structure parameters are given
in Table 4, atomic coordinates in Table 5, and rotational constants in
Table 6. |
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In Tables 1 - 3, subscripts a,b,c
refer to the principal axes of the inertia tensor; x,y,z to the
principal axes of the nqcc tensor. The nqcc y-axis is chosen
coincident with the inertia c-axis, these are perpendicular to the
molecular plane. Ø (degrees) is the angle between its
subscripted parameters. ETA = (Xxx - Xyy)/Xzz. RSD
is the calibration residual standard deviation of the model for
calculation of the nqcc's.
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Table 1. Nitrogen nqcc's in 3-F-4-35Cl-Pyridine (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 |
- |
4.830 |
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Xbb |
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1.480 |
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Xcc |
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3.350 |
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|Xab| |
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0.730 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.564 |
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Xyy |
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3.350 |
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Xzz |
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4.913 |
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ETA |
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0.364 |
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Øz,a |
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6.51 |
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Øa,bi |
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5.36 |
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Øz,bi * |
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1.16 |
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* The
z-axis makes an angle of 1.16o with the external bisector
( 'bi' ) of the C(6)N(1)C(2) angle, and tilts toward C(2). |
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Table 2. Chlorine nqcc's in 3-F-4-35Cl-Pyridine (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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35Cl |
Xaa |
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74.10 |
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Xbb |
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41.55 |
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Xcc |
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32.55 |
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|Xab| |
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9.99 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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42.41 |
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Xyy |
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32.55 |
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Xzz |
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74.95 |
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ETA |
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0.132 |
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Øz,a |
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5.63 |
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Øa,CCl |
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4.65 |
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Øz,CCl |
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0.99 |
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Table 3. Nitrogen and Chlorine nqcc's in 3-F-4-37Cl-Pyridine (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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4.848 |
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Xbb |
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1.498 |
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Xcc |
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3.350 |
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|Xab| |
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0.649 |
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RSD |
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0.030 (1.3 %) |
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37Cl |
Xaa |
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58.40 |
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Xbb |
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32.74 |
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Xcc |
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25.65 |
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|Xab| |
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7.88 |
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RSD |
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0.44 (1.1 %) |
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| Table 4. 3-Fluoro-4-Chloropyridine. Molecular structure parameters, ropt (Å
and degrees). |
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N(1)C(2) |
1.3293 |
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C(2)C(3) |
1.3875 |
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C(3)C(4) |
1.3887 |
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C(4)C(5) |
1.3888 |
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C(5)C(6) |
1.3890 |
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C(6)N(1) |
1.3330 |
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C(2)H(2) |
1.0873 |
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C(3)F(3) |
1.3318 |
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C(4)Cl(4) |
1.7167 |
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C(5)H(5) |
1.0831 |
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C(6)H(6) |
1.0865 |
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C(6)N(1)C(2) |
117.43 |
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N(1)C(2)C(3) |
122.85 |
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C(2)C(3)C(4) |
119.64 |
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C(3)C(4)C(5) |
117.71 |
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C(4)C(5)C(6) |
118.44 |
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C(5)C(6)N(1) |
123.93 |
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N(1)C(2)H(2) |
118.14 |
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C(2)C(3)F(3) |
119.77 |
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C(3)C(4)Cl(4) |
120.49 |
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C(4)C(5)H(5) |
120.21 |
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C(5)C(6)H(6) |
119.80 |
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| Table 5. 3-F-4-35Cl-Pyridine. 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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2.4026 |
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0.0978 |
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C(2) |
- |
1.6092 |
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0.9688 |
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C(3) |
- |
0.2248 |
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0.8770 |
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C(4) |
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0.3806 |
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0.3728 |
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C(5) |
- |
0.4443 |
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1.4901 |
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C(6) |
- |
1.8198 |
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1.2966 |
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H(2) |
- |
2.0724 |
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1.9525 |
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F(3) |
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0.5116 |
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1.9867 |
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Cl(4) |
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2.0916 |
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0.5119 |
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H(5) |
- |
0.0151 |
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2.4845 |
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H(6) |
- |
2.4859 |
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2.1550 |
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| Table 6. 3-F-4-35Cl-Pyridine. Rotational Constants
(MHz). |
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Calc ropt |
Expt. |
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A |
3008.2 |
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B |
1555.6 |
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C |
1025,4 |
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Pyridine |
4-Chloropyridine |
3,4-Dichloropyridine
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2-Fluoro-4-Chloropyridine |
2,4-Dichloropyridine |
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Table of Contents
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Molecules/Nitrogen |
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Molecules/Chlorine |
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3F4CP.html |
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Last
Modified 11 Feb 2004 |
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