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2-CN-C4N2H3
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in 2-Cyanopyrimidine |
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Nitrogen nqcc's in 2-cyanopyrimidine
were calculated on a structure given by B3P86/6-31G(3d,3p)
optimization. The 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 2-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 |
- |
0.368 |
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Xbb |
-
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2.963 |
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Xcc |
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3.331 |
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Xab |
±
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2.893 |
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RSD |
0.030 (1.3
%) |
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Xxx |
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1.506 |
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Xyy |
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3.331 |
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Xzz |
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4.836 |
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ETA |
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0.377 |
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Øz,a |
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57.08 |
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Øa,bi |
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58.38 |
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Øz,bi* |
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1.30 |
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* The z-axis makes an
angle of 1.30o 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 2-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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4.480 |
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Xbb |
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2.008 |
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Xcc |
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2.471 |
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ETA * |
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0.103 |
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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. 2-Cyanopyrimidine (2-CN-PRM) and Pyrimidine (PRM). Structure parameters ropt
(Å and degrees). |
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2-CN-PRM |
PRM |
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C(2)N(3) |
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1.3333 |
1.3320 |
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N(3)C(4) |
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1.3307 |
1.3328 |
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C(4)C(5) |
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1.3885 |
1.3877 |
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C(2)C(cy) |
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1.4455 |
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C(cy)N |
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1.1556 |
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C(4)H(4) |
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1.0872 |
1.0879 |
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C(5)H(5) |
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1.0832 |
1.0835 |
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N(1)C(2)N(3) |
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127.89 |
127.38 |
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C(2)N(3)C(4) |
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115.36 |
115.70 |
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N(3)C(4)C(5) |
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122.38 |
122.40 |
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C(4)C(5)C(6) |
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116.64 |
116.44 |
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C(5)C(4)H(4) |
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121.37 |
121.16 |
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| Table 4. 2-Cyanopyrimidine. Atomic
coordinates, ropt. |
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a (Å) |
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b (Å) |
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N(1,3) |
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0.1193 |
± |
1.1978 |
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C(2) |
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0.4663 |
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0.0 |
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C(4,6) |
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1.4499 |
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1.1816 |
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C(5) |
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2.1791 |
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0.0 |
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H(4,6) |
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3.2623 |
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2.1507 |
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H(5) |
- |
1.9426 |
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0.0 |
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C(cy) |
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1.9118 |
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0.0 |
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N |
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3.0674 |
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0.0 |
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| Table 5.
2-Cyanopyrimidine. Rotational Constants (MHz). |
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Calc. ropt |
Expt. |
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A |
6087.9 |
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B |
1660.3 |
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C |
1304.5 |
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Pyrimidine |
2-Fluoropyrimidine |
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2-Chloropyrimidine |
2-Bromopyrimidine |
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5-Cyanopyrimidine |
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Table of Contents |
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Molecules/Nitrogen |
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2CNPRM.html |
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Last
Modified 29 Feb 2004 |
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