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2,5-Cl2-C5H3N
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 2,5-Dichloropyridine |
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Calculation was made of the
nitrogen and chlorine nqcc tensors in 2,5-dichloropyridine on a
molecular structure given 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 2,5-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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0.142 |
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Xbb |
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3.150 |
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Xcc |
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3.009 |
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|Xab| |
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2.789 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.734 |
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Xyy |
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3.009 |
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Xzz |
- |
4.743 |
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ETA |
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0.269 |
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Øz,a |
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60.27 |
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Øa,bi |
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59.13 |
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Øz,bi * |
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1.14 |
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* The
z-axis makes an angle of 1.14o 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. Cl(2) nqcc's in 2,5-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(2) |
Xaa |
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71.55 |
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Xbb |
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40.89 |
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Xcc |
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30.66 |
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|Xab| |
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2.72 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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40.96 |
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Xyy |
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30.66 |
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Xzz |
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71.62 |
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ETA |
- |
0.144 |
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Øz,a |
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1.38 |
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Øa,CCl |
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1.22 |
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Øz,CCl |
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0.17 |
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Table 3. Cl(4) nqcc's in 2,5-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(5) |
Xaa |
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73.38
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Xbb |
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39.42 |
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Xcc |
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33.96 |
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|Xab| |
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3.88 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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39.55 |
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Xyy |
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33.96 |
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Xzz |
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73.51 |
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ETA |
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0.076 |
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Øz,a |
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1.97 |
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Øa,CCl |
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2.16 |
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Øz,CCl |
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0.19 |
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| Table 4. 2,5-Dichloropyridine. Molecular structure parameters, ropt (Å
and degrees). |
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N(1)C(2) |
1.3170 |
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C(2)C(3) |
1.3931 |
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C(3)C(4) |
1.3842 |
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C(4)C(5) |
1.3904 |
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C(5)C(6) |
1.3892 |
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C(6)N(1) |
1.3319 |
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C(2)Cl(2) |
1.7357 |
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C(3)H(3) |
1.0824 |
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C(4)H(4) |
1.0835 |
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C(5)Cl(5) |
1.7269 |
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C(6)H(6) |
1.0857 |
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C(6)N(1)C(2) |
117.77 |
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N(1)C(2)C(3) |
124.53 |
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C(2)C(3)C(4) |
117.62 |
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C(3)C(4)C(5) |
118.37 |
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C(4)C(5)C(6) |
119.27 |
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C(5)C(6)N(1) |
122.44 |
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N(1)C(2)Cl(2) |
116.80 |
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C(2)C(3)H(3) |
120.72 |
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C(3)C(4)H(4) |
121.16 |
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C(4)C(5)Cl(5) |
120.69 |
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C(5)C(6)H(6) |
120.56 |
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| Table 5. 2,5-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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0.7101 |
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1.1564 |
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C(2) |
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1.3287 |
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0.0062 |
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C(3) |
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0.6864 |
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1.2424 |
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C(4) |
- |
0.6977 |
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1.2464 |
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C(5) |
- |
1.3619 |
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0.0248 |
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C(6) |
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0.6218 |
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1.1508 |
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Cl(2) |
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3.0641 |
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0.0306 |
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H(3) |
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1.2572 |
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2.1621 |
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H(4) |
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1.2557 |
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2.1751 |
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Cl(5) |
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3.0876 |
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0.0401 |
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H(6) |
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1.1188 |
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2.1160 |
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| Table 6. 2,5-Dichloropyridine. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt. |
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A |
5885.2 |
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B |
689.7 |
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C |
617.3 |
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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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2,6-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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25DCP.html |
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Last
Modified 15 Nov 2003 |
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