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C5Cl5N
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in Pentachloropyridine |
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Calculation was made here of the
nitrogen and chlorine nqcc's on the B3P86/6-31G(3d,3p) optimized
molecular structure. These are given in Tables 1 and 4.
Structure parameters are given in Table 5, atomic coordinates in Table
6, and rotational constants in Table 7. |
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In Tables 1 and 4, 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.
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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 Pentachloropyridine, 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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2.040 |
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Xbb |
- |
4.433 |
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Xcc |
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2.394 |
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ETA * |
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0.080 |
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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. Cl(2,6) nqcc's in Pentachloropyridine, 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 |
- |
35.68 |
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Xbb |
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5.68 |
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Xcc |
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30.00 |
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Xab |
± |
55.78 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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44.49 |
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Xyy |
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30.00 |
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Xzz |
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74.49 |
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ETA |
- |
0.194 |
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Øz,a |
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34.83 |
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Øa,CCl |
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33.29 |
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Øz,CCl |
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1.54 |
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Table 3. Cl(3,5) nqcc's in Pentachloropyridine, 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 |
- |
49.61 |
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Xbb |
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17.15 |
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Xcc |
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32.46 |
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Xab |
± |
51.46 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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45.11 |
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Xyy |
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32.46 |
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Xzz |
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77.57 |
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ETA |
- |
0.163 |
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Øz,a |
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28.52 |
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Øa,CCl |
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28.67 |
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Øz,CCl |
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0.15 |
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Table 4. Cl(4) nqcc's in Pentachloropyridine, 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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46.50 |
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Xbb |
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76.87 |
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Xcc |
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30.37 |
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ETA |
- |
0.210 |
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RSD |
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0.49 (1.1 %) |
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* ETA = (Xaa - Xcc)/Xbb
= (Xxx - Xyy)/Xzz. |
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| Table 5. Pentachloropyridine, Pentafluoropyridine, and Pyridine. Molecular structure parameters, ropt (Å
and degrees). |
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C5X5N |
C5Cl5N |
C5F5N |
C5H5N |
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N(1)C(2) |
1.3158 |
1.3104 |
1.3336 |
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C(2)C(3) |
1.3994 |
1.3878 |
1.3904 |
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C(3)C(4) |
1.4005 |
1.3898 |
1.3885 |
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C(2)X(2) |
1.7200 |
1.3226 |
1.0880 |
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C(3)X(3) |
1.7073 |
1.3244 |
1.0845 |
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C(4)X(4) |
1.7052 |
1.3178 |
1.0851 |
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C(6)N(1)C(2) |
119.64 |
118.46 |
117.03 |
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N(1)C(2)C(3) |
123.15 |
123.80 |
123.80 |
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C(2)C(3)C(4) |
117.25 |
117.31 |
118.44 |
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C(3)C(4)C(5) |
119.55 |
119.31 |
118.50 |
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N(1)C(2)X(2) |
116.53 |
117.59 |
115.94 |
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C(4)C(3)X(3) |
121.10 |
120.60 |
121.35 |
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| Table 6. Pentachloropyridine. 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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1.7531 |
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C(2,6) |
± |
1.1374 |
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1.0917 |
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C(3,5) |
± |
1.2101 |
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0.3058 |
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C(4) |
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0.0 |
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1.0109 |
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Cl(2,6) |
± |
2.5752 |
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2.0357 |
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Cl(3,5) |
± |
2.7082 |
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1.1249 |
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Cl(4) |
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0.0 |
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2.7161 |
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| Table 7. Pentachloropyridine. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt. |
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A |
699.5 |
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B |
484.6 |
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C |
286.3 |
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Pyridine |
Pentafluoropyridine |
2,6-Dichloropyridine |
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2-Chloropyridine |
2,3-Dichloropyridine |
3,4-Dichloropyridine |
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3-Chloropyridine |
2,4-Dichloropyridine |
3,5-Dichloropyridine |
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4-Chloropyridine |
2,5-Dichloropyridine |
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Table of Contents
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Molecules/Nitrogen |
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Molecules/Chlorine |
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C5Cl5N.html |
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Last
Modified 20 Jan 2004 |
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