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2-Cl-4-F-C5H3N
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 2-Chloro-4-Fluoropyridine
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Calculation was made of the
nitrogen and chlorine nqcc tensors in 2-chloro-4-fluoropyridine 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 2-35Cl-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 |
- |
1.940 |
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Xbb |
- |
0.772 |
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Xcc |
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2.712 |
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|Xab| |
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3.159 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.857 |
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Xyy |
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2.712 |
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Xzz |
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4.568 |
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ETA |
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0.187 |
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Øz,a |
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39.76 |
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Øa,bi |
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39.64 |
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Øz,bi * |
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0.12 |
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* The
z-axis makes an angle of 0.12o 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 2-35Cl-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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35Cl |
Xaa |
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60.50 |
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Xbb |
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30.14 |
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Xcc |
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30.36 |
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|Xab| |
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33.73 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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41.31 |
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Xyy |
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30.36 |
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Xzz |
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71.67 |
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ETA |
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0.153 |
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Øz,a |
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18.33 |
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Øa,CCl |
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18.58 |
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Øz,CCl |
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0.25 |
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Table 3. Nitrogen and Chlorine nqcc's in 2-37Cl-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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1.890 |
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Xbb |
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0.821 |
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Xcc |
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2.712 |
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|Xab| |
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3.168 |
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RSD |
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0.030 (1.3 %) |
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37Cl |
Xaa |
- |
48.09 |
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Xbb |
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24.17 |
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Xcc |
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23.92 |
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|Xab| |
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26.02 |
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RSD |
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0.44 (1.1 %) |
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| Table 4. 2-Chloro-4-Fluoropyridine. Molecular structure parameters, ropt (Å
and degrees). |
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N(1)C(2) |
1.3180 |
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C(2)C(3) |
1.3919 |
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C(3)C(4) |
1.3817 |
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C(4)C(5) |
1.3856 |
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C(5)C(6) |
1.3870 |
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C(6)N(1) |
1.3352 |
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C(2)Cl(2) |
1.7350 |
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C(3)H(3) |
1.0818 |
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C(4)F(4) |
1.3332 |
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C(5)H(5) |
1.0822 |
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C(6)H(6) |
1.0865 |
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C(6)N(1)C(2) |
116.91 |
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N(1)C(2)C(3) |
125.22 |
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C(2)C(3)C(4) |
115.80 |
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C(3)C(4)C(5) |
121.40 |
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C(4)C(5)C(6) |
116.53 |
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C(5)C(6)N(1) |
124.14 |
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N(1)C(2)Cl(2) |
116.67 |
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C(2)C(3)H(3) |
122.52 |
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C(3)C(4)F(4) |
119.05 |
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C(4)C(5)H(5) |
121.15 |
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C(5)C(6)H(6) |
120.10 |
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| Table 5. 2-35Cl-4-Fluoropyridine. 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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0.5940 |
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1.3769 |
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C(2) |
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0.7795 |
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0.0720 |
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C(3) |
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0.2332 |
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0.8829 |
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C(4) |
- |
1.5242 |
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0.3903 |
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C(5) |
- |
1.7770 |
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0.9720 |
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C(6) |
- |
0.6698 |
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1.8075 |
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Cl(2) |
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2.4241 |
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0.4808 |
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H(3) |
- |
0.0307 |
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1.9455 |
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F(4) |
- |
2.5445 |
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1.2485 |
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H(5) |
- |
2.7897 |
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1.3535 |
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H(6) |
- |
0.8011 |
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2.8861 |
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| Table 6. 2-35Cl-4-Fluoropyridine. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt. |
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A |
3607.6 |
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B |
1200.4 |
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C |
900.7 |
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Pyridine |
2-Chloropyridine |
2,4-Dichloropyridine
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2-Chloro-3-Fluoropyridine |
2-Chloro-5-Fluoropyridine |
2-Chloro-6-Fluoropyridine |
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Table of Contents
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Molecules/Nitrogen |
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Molecules/Chlorine |
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24CFP.html |
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Last
Modified 15 Nov 2003 |
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