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5-CN-C4N2H3
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in 5-Cyanopyrimidine |
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Nitrogen nqcc's in 5-cyanopyrimidine
were calculated on a structure given by B3P86/6-31G(3d,3p)
optimization. These nqcc's 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.
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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.
Ring Nitrogen
nqcc's in 5-Cyanopyrimidine (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 |
- |
0.244 |
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Xbb |
-
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3.142 |
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Xcc |
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3.386 |
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Xab |
±
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2.732 |
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RSD |
0.030 (1.3
%) |
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Xxx |
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1.399 |
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Xyy |
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3.386 |
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Xzz |
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4.785 |
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ETA |
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0.415 |
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Øz,a |
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58.97 |
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Øa,bi |
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58.31 |
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Øz,bi* |
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0.66 |
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* The z-axis makes an
angle of 0.66o 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. Cyano Nitrogen
nqcc's in 5-Cyanopyrimidine (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 |
Xaa |
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4.368 |
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Xbb |
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2.364 |
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Xcc |
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2.005 |
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ETA * |
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0.082 |
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RSD |
0.030 (1.3 %) |
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* ETA = (Xbb - Xcc)/Xaa
= (Xxx - Xyy)/Xzz. |
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| Table 3. 5-Cyanopyrimidine (5-CN-PRM) and Pyrimidine (PRM). Structure parameters ropt
(Å and degrees). |
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5-CN-PRM |
PRM |
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C(2)N(3) |
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1.3329 |
1.3320 |
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N(3)C(4) |
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1.3265 |
1.3328 |
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C(4)C(5) |
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1.3980 |
1.3877 |
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C(5)C(cy) |
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1.4238 |
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C(cy)N |
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1.1578 |
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C(4)H(4) |
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1.0869 |
1.0879 |
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C(5)H(5) |
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1.0870 |
1.0835 |
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N(1)C(2)N(3) |
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127.19 |
127.38 |
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C(2)N(3)C(4) |
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116.20 |
115.70 |
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N(3)C(4)C(5) |
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121.94 |
122.40 |
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C(4)C(5)C(6) |
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116.53 |
116.44 |
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C(5)C(4)H(4) |
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120.61 |
121.16 |
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| Table 4. 5-Cyanopyrimidine. Atomic
coordinates, ropt. |
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a (Å) |
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b (Å) |
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N(1,3) |
- |
1.5072 |
± |
1.1938 |
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C(2) |
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2.1000 |
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0.0 |
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C(4,6) |
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0.1808 |
± |
1.1890 |
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C(5) |
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0.5545 |
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0.0 |
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H(2) |
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3.1868 |
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0.0 |
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H(4,6) |
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0.3238 |
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2.1518 |
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C(cy) |
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1.9783 |
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0.0 |
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N |
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3.1361 |
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0.0 |
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| Table 5.
5-Cyanopyrimidine. Rotational Constants (MHz). |
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Calc. ropt |
Expt. |
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A |
6076.0 |
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B |
1598.5 |
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C |
1265.6 |
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Pyrimidine |
5-Fluoropyrimidine |
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2-Cyanopyrimidine |
5-Chloropyrimidine |
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Table of Contents |
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Molecules/Nitrogen |
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5CNPRM.html |
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Last
Modified 29 Feb 2004 |
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