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2,3-Cl2-C5H3N
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 2,3-Dichloropyridine |
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Calculation was made of the
nitrogen and chlorine nqcc tensors in 2,3-dichloropyridine 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 2,3-Dichloropyridine, normal species (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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1.733 |
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Xbb |
- |
4.734 |
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Xcc |
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3.001 |
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|Xab| |
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0.046 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.733 |
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Xyy |
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3.001 |
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Xzz |
- |
4.734 |
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ETA |
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0.268 |
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Øz,a |
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0.41 |
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Øa,bi |
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1.00 |
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Øz,bi * |
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1.41 |
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* The
z-axis makes an angle of 1.41o with the external bisector
( 'bi' ) of the C(6)N(1)C(2) angle, and tilts toward C(2). |
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Note: In 2-monochloropyridine,
the calculated Xxx, Xyy, and Xzz are respectively
1.716, 3.012, and -4.728 MHz. In 3-monochloropyridine, these
are respectively 1.458, 3.470, and -4.928 MHz. |
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Table 2. Cl(2) nqcc's in 2,3-Dichloropyridine, normal species (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(2) |
Xaa |
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34.47 |
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Xbb |
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4.88 |
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Xcc |
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29.58 |
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|Xab| |
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54.63 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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43.28 |
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Xyy |
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29.58 |
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Xzz |
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72.86 |
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ETA |
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0.188 |
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Øz,a |
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35.10 |
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Øa,CCl |
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33.60 |
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Øz,CCl |
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1.50 |
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Table 3. Cl(3) nqcc's in 2,3-Dichloropyridine, normal species (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(3) |
Xaa |
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45.56 |
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Xbb |
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12.73 |
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Xcc |
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32.82 |
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|Xab| |
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50.72 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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42.09 |
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Xyy |
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32.82 |
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Xzz |
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74.91 |
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ETA |
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0.124 |
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Øz,a |
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30.06 |
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Øa,CCl |
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28.83 |
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Øz,CCl |
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1.22 |
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| Table 4. 2,3-Dichloropyridine. Molecular structure parameters, ropt (Å
and degrees). |
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N(1)C(2) |
1.3168 |
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C(2)C(3) |
1.4014 |
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C(3)C(4) |
1.3880 |
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C(4)C(5) |
1.3877 |
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C(5)C(6) |
1.3870 |
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C(6)N(1) |
1.3327 |
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C(2)Cl(2) |
1.7276 |
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C(3)Cl(3) |
1.7200 |
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C(4)H(4) |
1.0834 |
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C(5)H(5) |
1.0836 |
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C(6)H(6) |
1.0862 |
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C(6)N(1)C(2) |
118.56 |
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N(1)C(2)C(3) |
123.07 |
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C(2)C(3)C(4) |
117.98 |
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C(3)C(4)C(5) |
119.02 |
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C(4)C(5)C(6) |
118.30 |
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C(5)C(6)N(1) |
123.06 |
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N(1)C(2)Cl(2) |
116.68 |
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C(2)C(3)Cl(3) |
122.18 |
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C(3)C(4)H(4) |
119.38 |
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C(4)C(5)H(5) |
120.92 |
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C(5)C(6)H(6) |
121.10 |
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| Table 5. 2,3-Dichloropyridine. 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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1.2454 |
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1.3337 |
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C(2) |
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0.1019 |
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0.6808 |
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C(3) |
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0.0201 |
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0.7182 |
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C(4) |
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1.2057 |
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1.4400 |
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C(5) |
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2.4117 |
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0.7536 |
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C(6) |
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2.3791 |
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0.6331 |
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Cl(2) |
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1.3371 |
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1.6367 |
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Cl(3) |
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1.4866 |
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1.5477 |
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H(4) |
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1.1688 |
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2.5228 |
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H(5) |
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3.3554 |
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1.2861 |
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H(6) |
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3.2956 |
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1.2159 |
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| Table 6. 2,3-Dichloropyridine. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt. |
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A |
1942.4 |
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B |
1484.3 |
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C |
841.4 |
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Pyridine |
2-Chloropyridine |
3-Chloropyridine
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1,2-Dichlorobenzene |
2,4-Dichloropyridine |
2,5-Dichloropyridine |
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2,6-Dichloropyridine |
3,4-Dichloropyridine |
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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23DCP.html |
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Last
Modified 15 Nov 2003 |
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