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2-Cl-C4N2H3
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Nitrogen and Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in 2-Chloropyrimidine |
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Nitrogen and chlorine nqcc's in
2-chloropyrimidine
were calculated on a molecular structure given by B3P86/6-31G(3d,3p)
optimization. The results are shown in Tables 1 and 2.
Chlorine nqcc's are compared with experimental values [1].
Structure parameters are given in Table 3, rotational constants in
Table 4, atomic coordinates in Table 5. |
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Table 1.
Nitrogen
nqcc's in 2-Chloropyrimidine (MHz). |
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Calc. |
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Expt. |
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14N(1,3) |
Xaa |
- |
0.085 |
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Xbb |
-
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2.825 |
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Xcc |
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2.910 |
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Xab |
±
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2.886 |
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RSD |
0.030 (1.3
%) |
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Xxx |
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1.739 |
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Xyy |
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2.910 |
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Xzz |
-
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4.650 |
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ETA |
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0.252 |
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Øz,a |
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57.70 |
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Øa,bi |
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58.20 |
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Øz,bi* |
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0.50 |
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* The z-axis makes an
angle of 0.50o 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. Chlorine
nqcc's in 2-Chloropyrimidine (MHz). |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
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72.00 |
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71.78(16) |
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Xbb |
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43.88 |
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Xcc |
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28.13 |
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ETA * |
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0.219 |
-
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0.20(10)
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RSD |
0.49 (1.1 %) |
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37Cl
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Xaa |
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56.75 |
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56.4(8) |
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Xbb |
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34.58 |
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Xcc |
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22.17 |
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ETA * |
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0.219 |
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0.7(4) |
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RSD |
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0.44 (1.1 %) |
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* ETA = (Xbb - Xcc)/Xaa
= (Xxx - Xyy)/Xzz. |
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| Table 3. 2-Chloropyrimidine and Pyrimidine. Structure parameters ropt
(Å and degrees). |
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X = Cl |
X = H |
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C(2)N(3) |
1.3239 |
1.3320 |
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N(3)C(4) |
1.3331 |
1.3328 |
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C(4)C(5) |
1.3875 |
1.3877 |
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C(2)X(2) |
1.7305 |
1.0876 |
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C(4)H(4) |
1.0872 |
1.0879 |
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C(5)H(5) |
1.0826 |
1.0835 |
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N(1)C(2)N(3) |
128.43 |
127.38 |
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C(2)N(3)C(4) |
115.18 |
115.70 |
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N(3)C(4)C(5) |
122.50 |
122.40 |
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C(4)C(5)C(6) |
116.20 |
116.44 |
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C(5)C(4)H(4) |
121.52 |
121.16 |
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| Table 4.
Rotational Constants (MHz). 35Cl species. |
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Calc. ropt |
Expt. [1] |
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A |
6131.2 |
6080.043(20) |
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B |
1710.2 |
1705.7167(7) |
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C |
1337.2 |
1331.9569(6) |
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| Table 5. Atomic
coordinates, ropt 35Cl species. |
| (More figures are shown than are significant.) |
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a (Å) |
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b (Å) |
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N(1,3) |
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0.209968 |
± |
1.192065 |
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C(2) |
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0.365960 |
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0.0 |
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C(4,6) |
- |
1.542986 |
± |
1.177962 |
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C(5) |
- |
2.276133 |
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0.0 |
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Cl(2) |
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2.096427 |
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0.0 |
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H(4,6) |
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2.029392 |
± |
2.150268 |
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H(5) |
- |
3.358737 |
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0.0 |
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[1] C.D.Paulse, M.Sc. Dissertation, 1990, Memorial University of Newfoundland, Canada. Advisor: R.W.Davis. |
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Pyrimidine |
2-Bromopyrimidine |
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2-Fluoropyrimidine |
2-Cyanopyrimidine |
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4-Chloropyrimidine |
5-Chloropyrimidine |
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Tetrachloropyrimidine |
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Table of Contents |
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Molecules/Nitrogen |
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Molecules/Chlorine |
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2ClPRM.html |
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Last
Modified 27 Feb 2004 |
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