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C3N3HCl2
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in Dichloro-1,3,5-triazine |
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The molecular structure of dichloro-1,3,5-triazine
was optimized at the B3P86/6-31G(3d,3p) level of theory. C2V
symmetry was assumed. On this structure, calculation was made
of the nitrogen and chlorine nqcc's. The results are given in Tables
1 and 2. Structure parameters are given in Table 3, atomic
coordinates in Table 4, rotational constants in Table 5. |
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In Tables 1 and 2, 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 2,6-Dichloro-1,3,5-triazine (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 (xx) |
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2.023 |
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Xbb (zz) |
- |
4.347 |
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Xcc (yy) |
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2.323 |
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ETA |
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0.069 |
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RSD |
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0.030 (1.3 %) |
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14N(3,5) |
Xaa |
- |
2.923 |
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Xbb |
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0.320 |
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Xcc |
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2.603 |
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Xab |
± |
2.582 |
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Xxx |
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1.747 |
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Xyy |
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2.603 |
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Xzz |
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4.350 |
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ETA |
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0.197 |
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Øz,a |
± |
28.93 |
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Øa,bi |
± |
29.84 |
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Øz,bi * |
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0.91 |
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* The z-axis makes an angle of 0.91o
with the external bisector ( 'bi' ) of the CNC
angle, and tilts away from C(4). |
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Table 2. Cl(2,6) nqcc's in Dichloro-1,3,5-triazine (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 |
- |
42.64 |
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Xbb |
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15.88 |
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Xcc |
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26.76 |
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Xab |
± |
51.52 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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45.87 |
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Xyy |
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26.76 |
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Xzz |
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72.64 |
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ETA |
- |
0.263 |
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Øz,a |
± |
30.20 |
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Øa,CCl |
± |
30.27 |
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Øz,CCl |
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0.07 |
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| Table 3. Structure parameters,
ropt (Å and degrees). Dichloro- and Difluoro-1,3,5-triazine,
and 1,3,5-triazine. |
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X=Cl |
X=F |
X=H |
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N(1)C(2) |
1.3253 |
1.3190 |
1.3312 |
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C(2)N(3) |
1.3252 |
1.3189 |
1.3312 |
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N(3)C(4) |
1.3307 |
1.3312 |
1.3312 |
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C(2)X(2) |
1.7158 |
1.3109 |
1.0881 |
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C(4)H(4) |
1.0871 |
1.0864 |
1.0881 |
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C(6)N(1)C(2) |
113.20 |
111.90 |
113.93 |
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N(1)C(2)N(3) |
126.92 |
128.16 |
126.07 |
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C(2)N(3)C(4) |
113.28 |
112.76 |
113.93 |
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N(3)C(4)N(5) |
126.40 |
126.25 |
126.07 |
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N(1)C(2)X(2) |
116.33 |
115.61 |
116.96 |
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| Table 4. Dichloro-1,3,5-triazine. 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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0.6788 |
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C(2,6) |
± |
1.1064 |
- |
0.0508 |
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N(3,5) |
± |
1.1878 |
- |
1.3735 |
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C(4) |
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0.0 |
- |
1.9735 |
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Cl(2,6) |
± |
2.5883 |
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0.8142 |
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H(4) |
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0.0 |
- |
3.0606 |
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| Table 5. Chloro-1,3,5-triazine. Rotational Constants
(MHz). Normal species. |
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Calc. ropt |
Expt. |
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A |
3121.7 |
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B |
940.4 |
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C |
722.7 |
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1,3,5-Triazine |
Chloro-1,3,5-triazine |
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Trichloro-1,3,5-triazine |
Fluoro-1,3,5-triazine |
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Pyrimidine |
Pyridine |
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2-Chloropyrimidine |
2-Chloropyridine |
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Pyrazine |
3-Chloropyridine |
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Table of Contents
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Molecules/Nitrogen |
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Molecules/Chlorine |
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135triazineCl2.html |
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Last
Modified 20 Feb 2004 |
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