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4-Cl-C4N2H3
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 4-Chloropyrimidine |
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Nitrogen and chlorine nqcc's in 4-chloropyrimidine
were calculated on the structure given by B3P86/6-31G(3d,3p) optimization.
These are given 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. N(1) nqcc's in 4-Chloropyrimidine (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(1) |
Xaa |
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4.653 |
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Xbb |
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1.455 |
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Xcc |
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3.198 |
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|Xab| |
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0.300 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.470 |
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Xyy |
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3.198 |
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Xzz |
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4.668 |
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ETA |
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0.370 |
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Øz,a |
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2.85 |
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Øa,bi |
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3.41 |
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Øz,bi * |
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0.56 |
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* The z-axis makes an angle of 0.56o
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. N(3) nqcc's in 4-Chloropyrimidine (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(3) |
Xaa |
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0.043 |
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Xbb |
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2.931 |
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Xcc |
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2.888 |
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|Xab| |
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2.737 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.671 |
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Xyy |
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2.888 |
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Xzz |
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4.559 |
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ETA |
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0.267 |
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Øz,a |
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59.26 |
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Øa,bi |
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59.33 |
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Øz,bi * |
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0.08 |
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* The z-axis makes an angle of 0.08o
with the external bisector ( 'bi' ) of the C(2)N(3)C(4) angle, and
tilts toward C(4). |
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Table 3. Chlorine nqcc's in 4-Chloropyrimidine (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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71.05 |
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Xbb |
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41.91 |
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Xcc |
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29.14 |
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|Xab| |
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0.283 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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41.91 |
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Xyy |
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29.14 |
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Xzz |
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71.05 |
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ETA |
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0.180 |
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Øz,a |
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0.02 |
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Øa,CCl |
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0.14 |
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Øz,CCl |
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0.16 |
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37Cl |
Xaa |
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56.00 |
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Xbb |
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33.03 |
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Xcc |
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22.96 |
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|Xab| |
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0.24 |
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RSD |
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0.44 (1.1 %) |
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| Table 4. 4-Chloropyrimidine. Molecular structure parameters,
ropt (Å and degrees). |
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N(1)C(2) |
1.3284 |
N(1)C(2)N(3) |
127.20 |
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C(2)N(3) |
1.3348 |
C(2)N(3)C(4) |
115.60 |
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N(3)C(4) |
1.3178 |
N(3)C(4)C(5) |
123.41 |
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C(4)C(5) |
1.3900 |
C(4)C(5)C(6) |
115.37 |
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C(5)C(6) |
1.3857 |
C(5)C(6)N(1) |
122.93 |
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C(6)N(1) |
1.3349 |
C(6)N(1)C(2) |
115.49 |
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C(2)H(2) |
1.0869 |
N(1)C(2)H(2) |
116.83 |
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C(4)Cl |
1.7314 |
N(1)C(6)H(6) |
116.56 |
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C(5)H(5) |
1.0819 |
C(6)C(5)H(5) |
122.60 |
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C(6)H(6) |
1.0874 |
C(5)C(4)Cl |
119.44 |
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| Table 5. 4-Chloropyrimidine. Atomic coordinates, ropt. Normal species. |
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a (Å) |
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b (Å) |
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N(1) |
- |
2.2943 |
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0.0496 |
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C(2) |
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1.5199 |
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1.1289 |
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N(3) |
- |
0.1856 |
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1.1648 |
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C(4) |
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0.4154 |
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0.0080 |
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C(5) |
- |
0.2680 |
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1.2183 |
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C(6) |
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1.6506 |
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1.1196 |
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H(2) |
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2.0219 |
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2.0929 |
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Cl |
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2.1468 |
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0.0084 |
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H(5) |
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0.2485 |
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2.1689 |
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H(6) |
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2.2676 |
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2.0147 |
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| Table 6. 4-Chloropyrimidine. Rotational Constants
(MHz). Normal species. |
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Calc. ropt |
Expt. |
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A |
6283.4 |
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B |
1640.5 |
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C |
1300.9 |
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Pyrimidine |
Pyridine |
Pyrazine |
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1,3,5-Triazine |
Chloro-1,3,5-triazine |
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2-Chloropyrimidine |
2-Chloropyridine |
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5-Chloropyrimidine |
3-Chloropyridine |
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2-Fluoropyrimidine |
4-Fluoropyrimidine |
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5-Fluoropyrimidine |
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Table of Contents
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Molecules/Nitrogen |
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Molecules/Chlorine |
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4ClPRM.html |
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Last
Modified 25 Feb 2004 |
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