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C3N3H2F
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Fluoro-1,3,5-Triazine |
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The molecular structure of fluoro-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 nqcc's. These nqcc's are given in Table
1. Structure parameters are given in Table 2, atomic
coordinates in Table 3, rotational constants in Table 4. |
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In Table 1, 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.
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RSD
is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for
calculation of the nqcc's. |
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Table 1. Nitrogen nqcc's in 2-Fluoro-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(1,3) |
Xaa |
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0.051 |
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Xbb |
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2.626 |
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Xcc |
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2.575 |
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Xab |
± |
2.641 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.674 |
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Xyy |
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2.575 |
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Xzz |
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4.249 |
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ETA |
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0.212 |
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Øz,a |
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58.44 |
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Øa,bi |
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59.45 |
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Øz,bi * |
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1.01 |
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14N(5) |
Xaa (zz) |
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4.419 |
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Xbb (xx) |
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1.460 |
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Xcc (yy) |
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2.960 |
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ETA |
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0.339 |
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* The z-axis makes an angle of 1.01o
with the external bisector ( 'bi' ) of the C(2)N(1)C(6)
angle, and tilts toward C(2). |
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| Table 2. Structure parameters,
ropt (Å and degrees). Chloro- and Fluoro-1,3,5-Triazine,
and 1,3,5-Triazine. |
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X=Cl |
X=F |
X=H |
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C(2)X(2) |
1.7216 |
1.3157 |
1.0881 |
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C(2)N(3) |
1.3243 |
1.3180 |
1.3312 |
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N(3)C(4) |
1.3320 |
1.3324 |
1.3312 |
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C(4)N(5) |
1.3304 |
1.3306 |
1.3312 |
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C(4)H(4) |
1.0871 |
1.0869 |
1.0881 |
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N(1)C(2)N(3) |
126.97 |
128.26 |
126.07 |
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C(2)N(3)C(4) |
113.46 |
112.83 |
113.93 |
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N(3)C(4)N(5) |
126.17 |
126.09 |
126.07 |
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C(4)N(5)C(6) |
113.76 |
113.90 |
113.93 |
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N(3)C(4)H(4) |
116.49 |
116.60 |
116.96 |
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| Table 3. Fluoro-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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F(2) |
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2.1096 |
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0.0 |
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C(2) |
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0.7939 |
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0.0 |
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N(1,3) |
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0.2188 |
± |
1.1859 |
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C(4,6) |
- |
1.1117 |
± |
1.1153 |
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N(5) |
- |
1.8373 |
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0.0 |
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H(4,6) |
- |
1.6492 |
± |
2.0600 |
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| Table 4. Fluoro-1,3,5-Triazine. Rotational Constants
(MHz). Normal species. |
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Calc. ropt |
Expt. |
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A |
6496.4 |
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B |
2873.6 |
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C |
1992.3 |
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1,3,5-Triazine |
Chloro-1,3,5-Triazine |
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Difluoro-1,3,5-Triazine |
Trifluoro-1,3,5-Triazine |
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Table of Contents
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Molecules/Nitrogen |
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F135triazine.html |
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Last
Modified 24 Nov 2003 |
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