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3,5-Cl2-C5H3N
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 3,5-Dichloropyridine |
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Calculation was made of the
nitrogen and chlorine nqcc tensors in 3,5-dichloropyridine on a
molecular structure given by B3P86/6-31G(3d,3p) optimization.
These are shown in Tables 1 - 2. Structure parameters are given
in Table 3, atomic coordinates in Table 4, and rotational constants in
Table 5. |
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In Tables 1 - 2, 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 3,5-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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1.464 |
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Xbb |
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4.918 |
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Xcc |
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3.454 |
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ETA * |
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0.405 |
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RSD |
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0.030 (1.3 %) |
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* ETA = (Xaa
- Xcc)/Xbb = (Xxx - Xyy)/Xzz. |
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Table 2. Chlorine nqcc's in 3,5-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 |
Xaa |
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47.74 |
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Xbb |
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14.13 |
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Xcc |
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33.62 |
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Xab |
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47.46 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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39.84 |
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Xyy |
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33.62 |
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Xzz |
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73.46 |
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ETA |
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0.085 |
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Øz,a |
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28.45 |
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Øa,CCl |
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28.34 |
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Øz,CCl |
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0.10 |
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| Table 3. 3,5-Dichloropyridine. Molecular structure parameters, ropt (Å
and degrees). |
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N(1)C(2) |
1.3292 |
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C(2)C(3) |
1.3921 |
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C(3)C(4) |
1.3873 |
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C(2)H(2) |
1.0858 |
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C(3)Cl(3) |
1.7274 |
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C(4)H(4) |
1.0824 |
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C(6)N(1)C(2) |
118.71 |
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N(1)C(2)C(3) |
122.28 |
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C(2)C(3)C(4) |
119.82 |
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C(3)C(4)C(5) |
117.08 |
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N(1)C(2)H(2) |
117.46 |
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C(2)C(3)Cl(3) |
119.98 |
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| Table 4. 3.5-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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0.0 |
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2.0795 |
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C(2,6) |
± |
1.1436 |
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1.4020 |
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C(3,5) |
± |
1.1834 |
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0.0104 |
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C(4) |
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0.0 |
- |
0.7136 |
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Cl(3,5) |
± |
2.7037 |
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0.8097 |
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H(2,6) |
± |
2.0654 |
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1.9757 |
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H(4) |
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0.0 |
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1.7960 |
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| Table 5. 3,5-Dichloropyridine. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt. |
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A |
2958.8 |
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B |
864.1 |
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C |
668.8 |
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Pyridine |
2-Chloropyridine |
3-Chloropyridine
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1,2-Dichlorobenzene |
2,3-Dichloropyridine |
2,4-Dichloropyridine |
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2,5-Dichloropyridine |
2,6-Dichloropyridine |
3,4-Dichloropyridine |
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Table of Contents
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Molecules/Nitrogen |
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Molecules/Chlorine |
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35DCP.html |
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Last
Modified 15 Nov 2003 |
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