|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
C3N3H2Cl
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Nitrogen and Chlorine
|
|
|
Nuclear
Quadrupole Coupling Constants |
|
|
|
in Chloro-1,3,5-triazine |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
The molecular structure of chloro-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. |
|
|
|
|
|
|
|
|
|
|
|
|
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.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
Table 1. Nitrogen nqcc's in 2-Chloro-1,3,5-triazine (MHz). Calculation
was made on the B3P86/6-31G(3d,3p) ropt structure. |
|
| |
|
|
|
|
|
|
|
|
|
|
|
Calc. |
|
Expt. |
|
| |
|
|
|
|
|
|
|
|
14N(1,3) |
Xaa |
|
0.042 |
|
|
|
|
|
Xbb |
- |
2.844 |
|
|
|
|
|
Xcc |
|
2.802 |
|
|
|
|
|
Xab |
± |
2.714 |
|
|
|
|
|
|
|
|
|
|
|
|
|
RSD |
|
0.030 (1.3 %) |
|
|
|
|
|
|
|
|
|
|
|
|
|
Xxx |
|
1.673 |
|
|
|
|
|
Xyy |
|
2.802 |
|
|
|
|
|
Xzz |
- |
4.475 |
|
|
|
|
|
ETA |
|
0.252 |
|
|
|
|
|
Øz,a |
± |
59.00 |
|
|
|
|
|
Øa,bi |
± |
59.78 |
|
|
|
|
|
Øz,bi * |
|
0.78 |
|
|
|
|
|
|
|
|
|
|
|
|
14N(5) |
Xaa (zz) |
- |
4.472 |
|
|
|
|
|
Xbb (xx) |
|
1.391 |
|
|
|
|
|
Xcc (yy) |
|
3.081 |
|
|
|
|
|
ETA |
|
0.378 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
* The z-axis makes an angle of 0.78o
with the external bisector ( 'bi' ) of the CNC
angle, and tilts toward C(2). |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
Table 2. Chlorine nqcc's in Chloro-1,3,5-triazine (MHz). Calculation
was made on the B3P86/6-31G(3d,3p) ropt structure. |
|
| |
|
|
|
|
|
|
|
|
|
|
|
Calc. |
|
Expt. |
|
| |
|
|
|
|
|
|
|
|
35Cl |
Xaa (zz) |
- |
71.98 |
|
|
|
|
|
Xbb (xx) |
|
45.17 |
|
|
|
|
|
Xcc (yy) |
|
26.81 |
|
|
|
|
|
ETA |
- |
0.255 |
|
|
|
|
|
|
|
|
|
|
|
|
|
RSD |
|
0.49 (1.1 %) |
|
|
|
|
|
|
|
|
|
|
|
|
37Cl |
Xaa (zz) |
- |
56.73 |
|
|
|
|
|
Xbb (xx) |
|
35.60 |
|
|
|
|
|
Xcc (yy) |
|
21.13 |
|
|
|
|
|
|
|
|
|
|
|
|
|
RSD |
|
0.44 (1.1 %) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
| Table 3. Structure parameters,
ropt (Å and degrees). Chloro- and Fluoro-1,3,5-triazine,
and 1,3,5-triazine. |
| |
|
|
|
|
|
|
X=Cl |
X=F |
X=H |
|
|
|
|
|
|
C(2)X(2) |
1.7216 |
1.3157 |
1.0881 |
|
C(2)N(3) |
1.3243 |
1.3180 |
1.3312 |
|
N(3)C(4) |
1.3320 |
1.3324 |
1.3312 |
|
C(4)N(5) |
1.3304 |
1.3306 |
1.3312 |
|
C(4)H(4) |
1.0871 |
1.0869 |
1.0881 |
|
N(1)C(2)N(3) |
126.97 |
128.26 |
126.07 |
|
C(2)N(3)C(4) |
113.46 |
112.83 |
113.93 |
|
N(3)C(4)N(5) |
126.17 |
126.09 |
126.07 |
|
C(4)N(5)C(6) |
113.76 |
113.90 |
113.93 |
|
N(3)C(4)H(4) |
116.49 |
116.60 |
116.96 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Table 4. Chloro-1,3,5-triazine. Atomic coordinates, ropt. Normal species. |
| |
|
|
|
|
|
|
|
|
a (Å) |
|
b (Å) |
|
|
|
|
|
|
|
Cl(2) |
|
2.1086 |
|
0.0 |
|
C(2) |
|
0.3870 |
|
0.0 |
|
N(1,3) |
- |
0.2042 |
± |
1.1850 |
|
C(4,6) |
- |
1.5343 |
± |
1.1142 |
|
N(5) |
- |
2.2612 |
|
0.0 |
|
H(4,6) |
- |
2.0703 |
± |
2.0600 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Table 5. Chloro-1,3,5-triazine. Rotational Constants
(MHz). Normal species. |
| |
|
|
|
|
|
Calc. ropt |
Expt. |
|
|
|
|
|
A |
6505.9 |
|
|
B |
1712.1 |
|
|
C |
1355.4 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1,3,5-Triazine |
Pyridine |
|
|
Fluoro-1,3,5-triazine |
2-Chloropyridine |
|
Pyrimidine |
3-Chloropyridine |
|
2-Chloropyrimidine |
|
|
Pyrazine |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents
|
|
|
|
|
|
|
Molecules/Nitrogen |
|
|
|
|
|
Molecules/Chlorine |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Cl135triazine.html |
|
|
|
|
|
|
Last
Modified 23 Nov 2003 |
|
|
|
|
|
|
|
|
|
|