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3-Cl-5-F-C5H3N
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 3-Chloro-5-Fluoropyridine
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Calculation was made of the
nitrogen and chlorine nqcc tensors in 3-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 3-35Cl-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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1.228 |
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Xbb |
- |
4.721 |
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Xcc |
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3.492 |
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|Xab| |
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1.272 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.489 |
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Xyy |
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3.492 |
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Xzz |
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4.981 |
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ETA |
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0.402 |
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Øz,a |
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11.58 |
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Øa,bi |
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11.43 |
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Øz,bi * |
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0.14 |
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* The
z-axis makes an angle of 1.00o 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 3-35Cl-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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63.84 |
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Xbb |
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30.32 |
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Xcc |
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33.52 |
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|Xab| |
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31.65 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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39.97 |
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Xyy |
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33.52 |
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Xzz |
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73.49 |
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ETA |
- |
0.088 |
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Øz,a |
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16.96 |
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Øa,CCl |
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16.81 |
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Øz,CCl |
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0.15 |
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Table 3. Nitrogen and Chlorine nqcc's in 3-37Cl-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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1.209 |
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Xbb |
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4.701 |
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Xcc |
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3.493 |
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|Xab| |
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1.316 |
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RSD |
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0.030 (1.3 %) |
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37Cl |
Xaa |
- |
50.68 |
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Xbb |
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24.26 |
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Xcc |
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26.42 |
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|Xab| |
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24.39 |
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RSD |
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0.44 (1.1 %) |
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| Table 4. 3-Chloro-5-Fluoropyridine. Molecular structure parameters, ropt (Å
and degrees). |
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N(1)C(2) |
1.3294 |
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C(2)C(3) |
1.3928 |
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C(3)C(4) |
1.3876 |
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C(4)C(5) |
1.3823 |
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C(5)C(6) |
1.3874 |
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C(6)N(1) |
1.3300 |
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C(2)H(2) |
1.0855 |
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C(3)Cl(3) |
1.7279 |
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C(4)H(4) |
1.0828 |
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C(5)F(5) |
1.3363 |
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C(6)H(6) |
1.0861 |
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C(6)N(1)C(2) |
118.75 |
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N(1)C(2)C(3) |
122.34 |
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C(2)C(3)C(4) |
119.90 |
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C(3)C(4)C(5) |
116.39 |
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C(4)C(5)C(6) |
121.00 |
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C(5)C(6)N(1) |
121.62 |
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N(1)C(2)H(2) |
117.43 |
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C(2)C(3)Cl(3) |
119.96 |
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C(3)C(4)H(4) |
122.33 |
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C(4)C(5)F(5) |
119.40 |
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C(5)C(6)H(6) |
120.19 |
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| Table 5. 3-35Cl-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) |
- |
0.7646 |
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1.8385 |
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C(2) |
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0.4909 |
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1.4014 |
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C(3) |
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0.8077 |
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0.0451 |
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C(4) |
- |
0.2062 |
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0.9022 |
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C(5) |
- |
1.5006 |
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0.4169 |
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C(6) |
- |
1.7520 |
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0.9475 |
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H(2) |
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1.2799 |
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2.1469 |
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Cl(3) |
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2.4618 |
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0.4546 |
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H(4) |
- |
0.0048 |
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1.9661 |
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F(5) |
- |
2.5236 |
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1.2766 |
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H(6) |
- |
2.7743 |
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1.3145 |
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| Table 6. 3-35Cl-4-Fluoropyridine. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt. |
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A |
3558.5 |
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B |
1187.4 |
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C |
890.3 |
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Pyridine |
3-Chloropyridine |
3,4-Dichloropyridine
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3-Chloro-4-Fluoropyridine |
2-Fluoro-3-Chloropyridine |
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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35CFP.html |
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Last
Modified 22 Jan 2004 |
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