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3-CN-C5H4N
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in 3-Cyanopyridine |
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Calculation was made here of the
nitrogen nqcc's in 3-cyanopyridine on a structure optimized at the B3P86/6-31G(3d,3p)
level of theory. These nqcc's are shown in Tables 1 and 2.
Structure parameters are given in Table
3, atomic coordinates in Table 4, and 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. Pyridinic Nitrogen nqcc's in 3-Cyanopyridine (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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0.056 |
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Xbb |
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3.438 |
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Xcc |
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3.494 |
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|Xab| |
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2.724 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.460 |
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Xyy |
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3.494 |
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Xzz |
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4.954 |
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ETA |
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0.410 |
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Øz,a |
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60.92 |
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Øa,bi |
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60.57 |
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Øz,bi * |
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0.35 |
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* The z-axis makes an angle
of 0.35o 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 3-Cyanopyridine (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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4.298 |
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Xbb |
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2.337 |
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Xcc |
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1.962 |
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|Xab| |
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0.144 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.340 |
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Xyy |
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1.962 |
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Xzz |
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4.302 |
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ETA |
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0.088 |
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Øz,a |
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1.24 |
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Øa,CN |
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1.32 |
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Øz,CN |
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0.08 |
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| Table 3. 3-Cyanopyridine and Pyridine. Molecular structure parameters, ropt (Å
and degrees). |
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3-CN-Pyridine |
Pyridine |
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N(1)C(2) |
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1.3270 |
1.3336 |
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C(2)C(3) |
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1.4006 |
1.3904 |
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C(3)C(4) |
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1.3965 |
1.3885 |
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C(4)C(5) |
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1.3845 |
1.3885 |
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C(5)C(6) |
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1.3910 |
1.3904 |
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C(6)N(1) |
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1.3342 |
1.3336 |
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C(2)H(2) |
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1.0867 |
1.0880 |
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C(4)H(4) |
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1.0839 |
1.0851 |
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C(5)H(5) |
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1.0837 |
1.0845 |
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C(6)H(6) |
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1.0873 |
1.0880 |
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C(3)C(7) |
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1.4267 |
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C(7)N(8) |
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1.1580 |
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C(6)N(1)C(2) |
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117.51 |
117.03 |
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N(1)C(2)C(3) |
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123.25 |
123.80 |
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C(2)C(3)C(4) |
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118.58 |
118.44 |
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C(3)C(4)C(5) |
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118.23 |
118.50 |
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C(4)C(5)C(6) |
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118.63 |
118.44 |
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C(5)C(6)N(1) |
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123.80 |
123.80 |
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N(1)C(2)H(2) |
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116.97 |
115.94 |
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C(2)C(3)C(7) |
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120.28 |
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C(3)C(7)N(8) |
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179.84 |
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C(3)C(4)H(4) |
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120.19 |
120.75 |
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C(4)C(5)H(5) |
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120.98 |
121.35 |
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C(5)C(6)H(6) |
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120.32 |
120.26 |
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| Table 4. 3-Cyanopyridine. Atomic coordinates, ropt. |
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a (Å) |
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b (Å) |
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N(1) |
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1.5088 |
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1.2062 |
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C(2) |
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0.1824 |
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1.1643 |
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C(3) |
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0.5482 |
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0.0307 |
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C(4) |
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0.1497 |
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1.2403 |
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C(5) |
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1.5336 |
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1.1978 |
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C(6) |
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2.1622 |
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0.0430 |
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C(7) |
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1.9746 |
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0.0017 |
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N(8) |
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3.1323 |
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0.0250 |
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H(3) |
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0.3409 |
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2.1167 |
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H(4) |
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0.3894 |
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2.1806 |
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H(5) |
- |
2.1197 |
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2.1094 |
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H(6) |
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3.2476 |
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0.1085 |
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| Table 5. 3-Cyanopyridine. Rotational Constants
(MHz). |
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Calc ropt |
Expt. [1] |
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A |
5865.2 |
5823.01(5) |
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B |
1578.9 |
1571.34(3) |
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C |
1244.0 |
1237.17(3) |
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[1] R.G.Ford, J.Mol.Spectrosc. 58,178(1975). |
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Pyridine |
3-Fluoropyridine |
3-Chloropyridine |
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Benzonitrile |
3-Bromopyridine |
3-Methylpyridine |
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2-Cyanopyridine |
4-Cyanopyridine |
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Table of Contents
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Molecules/Nitrogen |
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3CNPYR.html |
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Last
Modified 6 Dec 2003 |
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