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2-Cl-5-F-C5H3N
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 2-Chloro-5-Fluoropyridine
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Calculation was made of the
nitrogen and chlorine nqcc tensors in 2-chloro-5-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-5-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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0.102 |
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Xbb |
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3.146 |
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Xcc |
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3.044 |
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|Xab| |
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2.855 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.762 |
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Xyy |
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3.044 |
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Xzz |
- |
4.807 |
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ETA |
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0.267 |
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Øz,a |
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59.82 |
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Øa,bi |
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58.57 |
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Øz,bi * |
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1.25 |
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* The
z-axis makes an angle of 1.25o 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 2-35Cl-5-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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71.86 |
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Xbb |
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40.66 |
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Xcc |
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31.21 |
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|Xab| |
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1.75 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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40.68 |
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Xyy |
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31.21 |
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Xzz |
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71.89 |
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ETA |
- |
0.132 |
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Øz,a |
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0.89 |
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Øa,CCl |
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0.69 |
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Øz,CCl |
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0.20 |
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Table 3. Nitrogen and Chlorine nqcc's in 2-37Cl-5-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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0.101 |
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Xbb |
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3.145 |
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Xcc |
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3.044 |
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|Xab| |
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2.855 |
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RSD |
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0.030 (1.3 %) |
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37Cl |
Xaa |
- |
56.64 |
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Xbb |
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32.04 |
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Xcc |
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24.59 |
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|Xab| |
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1.36 |
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RSD |
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0.44 (1.1 %) |
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| Table 4. 2-Chloro-5-Fluoropyridine. Molecular structure parameters, ropt (Å
and degrees). |
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N(1)C(2) |
1.3172 |
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C(2)C(3) |
1.3936 |
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C(3)C(4) |
1.3853 |
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C(4)C(5) |
1.3849 |
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C(5)C(6) |
1.3847 |
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C(6)N(1) |
1.3325 |
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C(2)Cl(2) |
1.7373 |
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C(3)H(3) |
1.0825 |
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C(4)H(4) |
1.0838 |
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C(5)F(5) |
1.3375 |
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C(6)H(6) |
1.0861 |
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C(6)N(1)C(2) |
117.76 |
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N(1)C(2)C(3) |
124.62 |
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C(2)C(3)C(4) |
117.71 |
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C(3)C(4)C(5) |
117.63 |
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C(4)C(5)C(6) |
120.48 |
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C(5)C(6)N(1) |
121.79 |
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N(1)C(2)Cl(2) |
116.76 |
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C(2)C(3)H(3) |
120.64 |
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C(3)C(4)H(4) |
122.03 |
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C(4)C(5)F(5) |
119.97 |
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C(5)C(6)H(6) |
120.42 |
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| Table 5. 2-35Cl-5-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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0.2846 |
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1.1630 |
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C(2) |
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0.8919 |
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0.0059 |
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C(3) |
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0.2393 |
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1.2372 |
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C(4) |
- |
1.1460 |
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1.2322 |
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C(5) |
- |
1.7837 |
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0.0029 |
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C(6) |
- |
1.0479 |
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1.1702 |
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Cl(2) |
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2.6290 |
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0.0151 |
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H(3) |
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0.8038 |
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2.1609 |
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F(4) |
- |
1.7242 |
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2.1488 |
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H(5) |
- |
3.1199 |
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0.0566 |
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H(6) |
- |
1.5490 |
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2.1337 |
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| Table 6. 2-35Cl-5-Fluoropyridine. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt. |
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A |
5878.2 |
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B |
988.7 |
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C |
846.3 |
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Pyridine |
2-Chloropyridine |
2,4-Dichloropyridine
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2-Chloro-3-Fluoropyridine |
2-Chloro-4-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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25CFP.html |
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Last
Modified 15 Nov 2003 |
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