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3,4-Cl2-C5H3N
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 3,4-Dichloropyridine |
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Calculation was made of the
nitrogen and chlorine nqcc tensors in 3,4-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 3,4-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 |
- |
3.323 |
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Xbb |
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0.004 |
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Xcc |
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3.319 |
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|Xab| |
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2.712 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.522 |
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Xyy |
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3.319 |
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Xzz |
- |
4.841 |
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ETA |
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0.371 |
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Øz,a |
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29.24 |
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Øa,bi |
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28.24 |
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Øz,bi * |
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1.00 |
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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. Cl(3) nqcc's in 3,4-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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35.59 |
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Xbb |
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2.37 |
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Xcc |
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33.22 |
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|Xab| |
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55.02 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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41.60 |
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Xyy |
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33.22 |
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Xzz |
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74.81 |
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ETA |
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0.112 |
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Øz,a |
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35.48 |
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Øa,CCl |
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34.59 |
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Øz,CCl |
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0.89 |
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Table 3. Cl(4) nqcc's in 2,4-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(4) |
Xaa |
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44.35 |
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Xbb |
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12.93 |
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Xcc |
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31.41 |
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|Xab| |
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50.89 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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42.69 |
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Xyy |
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31.41 |
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Xzz |
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74.10 |
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ETA |
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0.152 |
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Øz,a |
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30.31 |
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Øa,CCl |
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29.23 |
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Øz,CCl |
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1.08 |
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| Table 4. 3,4-Dichloropyridine. Molecular structure parameters, ropt (Å
and degrees). |
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N(1)C(2) |
1.3276 |
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C(2)C(3) |
1.3945 |
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C(3)C(4) |
1.3946 |
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C(4)C(5) |
1.3897 |
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C(5)C(6) |
1.3872 |
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C(6)N(1) |
1.3330 |
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C(2)H(2) |
1.0865 |
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C(3)Cl(3) |
1.7187 |
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C(4)Cl(4) |
1.7169 |
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C(5)H(5) |
1.0829 |
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C(6)H(6) |
1.0867 |
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C(6)N(1)C(2) |
117.38 |
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N(1)C(2)C(3) |
123.69 |
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C(2)C(3)C(4) |
118.30 |
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C(3)C(4)C(5) |
118.30 |
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C(4)C(5)C(6) |
118.57 |
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C(5)C(6)N(1) |
123.76 |
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N(1)C(2)H(2) |
117.36 |
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C(2)C(3)Cl(3) |
119.55 |
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C(3)C(4)Cl(4) |
121.67 |
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C(4)C(5)H(5) |
120.16 |
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C(5)C(6)H(6) |
119.88 |
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| Table 5. 3,4-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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2.4585 |
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0.6138 |
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C(2) |
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1.3139 |
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1.2866 |
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C(3) |
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0.0591 |
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0.6783 |
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C(4) |
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0.0003 |
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0.7150 |
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C(5) |
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1.1942 |
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1.4253 |
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C(6) |
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2.3871 |
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0.7173 |
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H(2) |
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1.3725 |
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2.3716 |
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Cl(3) |
- |
1.3558 |
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1.6541 |
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Cl(4) |
- |
1.4985 |
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1.5535 |
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H(5) |
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1.1832 |
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2.5082 |
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H(6) |
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3.3336 |
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1.2513 |
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| Table 6. 3,4-Dichloropyridine. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt. |
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A |
1936.3 |
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B |
1451.4 |
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C |
829.6 |
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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 |
3,5-Dichloropyridine |
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Table of Contents
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Molecules/Nitrogen |
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Molecules/Chlorine |
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34DCP.html |
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Last
Modified 15 Nov 2003 |
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