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2-F-3-Cl-C5H3N
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 2-Fluoro-3-Chloropyridine
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Calculation was made of the
nitrogen and chlorine nqcc tensors in 2-fluoro-3-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 2-F-3-35Cl-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 |
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0.719 |
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Xbb |
- |
3.493 |
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Xcc |
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2.774 |
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|Xab| |
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2.241 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.688 |
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Xyy |
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2.774 |
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Xzz |
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4.462 |
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ETA |
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0.243 |
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Øz,a |
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66.60 |
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Øa,bi |
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65.76 |
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Øz,bi * |
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0.85 |
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* The
z-axis makes an angle of 0.85o with the external bisector
( 'bi' ) of the C(6)N(1)C(2) angle, and tilts toward C(6). |
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Table 2. Chlorine nqcc's in 2-F-3-35Cl-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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74.87 |
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Xbb |
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41.04 |
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Xcc |
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33.83 |
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|Xab| |
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8.85 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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41.72 |
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Xyy |
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33.83 |
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Xzz |
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75.54 |
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ETA |
- |
0.104 |
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Øz,a |
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4.34 |
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Øa,CCl |
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3.33 |
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Øz,CCl |
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1.01 |
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Table 3. Nitrogen and Chlorine nqcc's in 2-F-3-37Cl-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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0.662 |
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Xbb |
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3.436 |
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Xcc |
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2.774 |
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|Xab| |
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2.293 |
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RSD |
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0.030 (1.3 %) |
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37Cl |
Xaa |
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59.17 |
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Xbb |
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32.51 |
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Xcc |
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26.66 |
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|Xab| |
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5.84 |
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RSD |
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0.44 (1.1 %) |
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| Table 4. 2-Fluoro-3-Chloropyridine. Molecular structure parameters, ropt (Å
and degrees). |
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N(1)C(2) |
1.3061 |
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C(2)C(3) |
1.3965 |
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C(3)C(4) |
1.3855 |
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C(4)C(5) |
1.3907 |
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C(5)C(6) |
1.3857 |
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C(6)N(1) |
1.3363 |
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C(2)F(2) |
1.3281 |
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C(3)Cl(3) |
1.7199 |
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C(4)H(4) |
1.0837 |
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C(5)H(5) |
1.0834 |
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C(6)H(6) |
1.0860 |
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C(6)N(1)C(2) |
117.73 |
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N(1)C(2)C(3) |
124.54 |
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C(2)C(3)C(4) |
117.40 |
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C(3)C(4)C(5) |
118.84 |
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C(4)C(5)C(6) |
118.48 |
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C(5)C(6)N(1) |
123.01 |
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N(1)C(2)F(2) |
116.66 |
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C(2)C(3)Cl(3) |
120.98 |
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C(3)C(4)H(4) |
119.55 |
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C(4)C(5)H(5) |
120.82 |
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C(5)C(6)H(6) |
121.09 |
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| Table 5. 2-F-3-35Cl-Pyridine. Atomic coordinates, ropt. Normal species. |
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a (Å) |
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b (Å) |
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N(1) |
-
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1.5751 |
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1.0127 |
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C(2) |
- |
0.2785 |
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0.8560 |
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C(3) |
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0.3695 |
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0.3811 |
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C(4) |
- |
0.4242 |
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1.5166 |
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C(5) |
- |
1.8070 |
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1.3684 |
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C(6) |
- |
2.3343 |
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0.0870 |
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F(2) |
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0.4556 |
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1.9629 |
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Cl(3) |
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2.0865 |
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0.4810 |
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H(4) |
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0.0422 |
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2.4948 |
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H(5) |
- |
2.4580 |
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2.2344 |
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H(6) |
- |
3.4077 |
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0.0778 |
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| Table 6. 2-F-3-35Cl-Pyridine. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt. |
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A |
3014.3 |
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B |
1589.1 |
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C |
1040.5 |
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Pyridine |
3-Chloropyridine |
3,4-Dichloropyridine
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3-Chloro-4-Fluoropyridine |
3-Chloro-5-Fluoropyridine |
3,5-Dichloropyridine |
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Table of Contents
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Molecules/Nitrogen |
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Molecules/Chlorine |
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2F3CP.html |
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Last
Modified 8 Feb 2008 |
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