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3-Hydroxypyridine |
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cis-3-OH-Pyridine
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trans-3-OH-Pyridine
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in 3-Hydroxypyridine
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Calculation of the N nqcc's in 3-hydroxypyridine was made here on molecular structures derived by B3P86/6-31G(d,p) and B3P86/6-31G(3d,3p)
optimizations. Calculated and experimental nqcc's [1] are compared in
Tables 1 - 4. Structure parameters are given in Table 5,
rotational constants in Table 6. |
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In Tables 1 - 4, subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor.
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 nitrogen nqcc's,
which may be taken as a conservative estimate of the uncertainey in the
calculated nqcc's. |
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Table 1. 14N nqcc's
in cis-3-OH-Pyridine (MHz). Calculation was made
on (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) optimized structures. |
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Calc. (1)
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Calc. (2) |
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Expt. [1] |
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Xaa |
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0.017 |
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0.027 |
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Xbb - Xcc |
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6.983 |
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7.003 |
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7.3(2) |
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Xbb |
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3.483 |
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3.488 |
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Xcc |
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3.500 |
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3.515 |
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|Xab| |
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2.707 |
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2.706 |
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %) |
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Xxx |
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1.464 |
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1.454 |
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Xyy |
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3.500
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3.515 |
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Xzz |
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4.964 |
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4.970 |
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ETA |
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0.410 |
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0.415 |
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Øz,a |
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61.31 |
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61.30 |
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Øa,bi * |
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59.95 |
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59.95 |
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Øz,bi |
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1.36 |
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1.34 |
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* "bi" is the bisector of the CNC angle. |
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Table 2. 14N nqcc's
in cis-3-OD-Pyridine (MHz). Calculation was made
on (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) optimized structures. |
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Calc. (1)
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Calc. (2) |
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Expt. [1] |
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Xaa |
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0.098 |
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0.087 |
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Xbb - Xcc |
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7.098 |
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7.117 |
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7.6(3) |
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Xbb |
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3.598 |
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3.602 |
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Xcc |
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3.500 |
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3.515 |
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|Xab| |
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2.630 |
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2.630 |
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %) |
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Table 3. 14N nqcc's
in trans-3-OH-Pyridine (MHz). Calculation was made
on (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) optimized structures. |
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Calc. (1)
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Calc. (2) |
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Expt. [1] |
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Xaa |
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0.080 |
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0.092 |
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Xbb - Xcc |
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7.085 |
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7.107 |
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7.5(2) |
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Xbb |
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3.502 |
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3.507 |
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Xcc |
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3.583 |
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3.600 |
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|Xab| |
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2.741 |
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2.740 |
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %) |
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Xxx |
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1.440 |
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1.428 |
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Xyy |
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3.583
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3.600 |
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Xzz |
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5.023 |
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5.028 |
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ETA |
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0.427 |
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0.432 |
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Øz,a |
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60.99 |
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60.97 |
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Øa,bi * |
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60.10 |
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60.04 |
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Øz,bi |
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0.89 |
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0.93 |
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* "bi" is the bisector of the CNC angle. |
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Table 4. 14N nqcc's
in trans-3-OD-Pyridine (MHz). Calculation was made
on (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) optimized structures. |
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Calc. (1)
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Calc. (2) |
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Expt. [1] |
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Xaa |
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0.190 |
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0.201 |
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Xbb - Xcc |
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6.977 |
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6.999 |
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7.0(3) |
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Xbb |
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3.394 |
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3.399 |
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Xcc |
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3.583 |
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3.600 |
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|Xab| |
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2.806 |
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2.805 |
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %) |
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| Table 5.
3-Hydroxypyridine. Selected structure parameters (Å
and degrees). Complete structures are given here in Z-matrix format. |
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| Click on image |
ropt (1) B3P86/6-31G(d,p) optimization. |
| to enlarge. |
ropt (2) B3P86/6-31G(3d,3p) optimization. |
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| cis-3-OH-Pyridine |
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ropt (1) |
ropt (2) |
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| C(1)N |
1.3340 |
1.3323 |
| NC(5) |
1.3307 |
1.3290 |
| C(1)NC(5) |
117.74 |
117.70 |
| C(4)O |
1.3561 |
1.3567 |
| OH |
0.9648 |
0.9629 |
C(4)OH
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109.06 |
109.18 |
| C(3)C(4)C(5) |
118.38 |
118.51 |
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| trans-3-OH-Pyridine |
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ropt (1) |
ropt (2) |
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| C(1)N |
1.3359 |
1.3337 |
| NC(5) |
1.3293 |
1.3281 |
| C(1)NC(5) |
118.04 |
118.03 |
| C(4)O |
1.3564 |
1.3569 |
| OH |
0.9643 |
0.9623 |
| C(4)OH |
109.34 |
109.45 |
| C(3)C(4)C(5) |
118.39 |
118.53 |
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| Table 3. 3-Hydroxypyridine. Rotational Constants (MHz). Normal Species. |
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ropt (1) = B3P86/6-31G(d,p) optimization. |
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ropt (2) = B3P86/6-31G(3d,3p) optimization. |
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cis-3-OH-Pyridine |
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Calc. ropt (1) |
Calc. ropt (2) |
Expt. [1] |
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A |
5845.6 |
5862.0 |
5817.073(5) |
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B |
2701.4 |
2708.7 |
2689.664(3) |
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C |
1847.6 |
1852.6 |
1839.407(3) |
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trans-3-OH-Pyridine |
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A |
5844.4 |
5861.3 |
5815.847(5) |
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B |
2700.3 |
2707.7 |
2689.111(3) |
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C |
1846.9 |
1852.1 |
1839.070(4) |
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[1] R.Sanchez, B.M.Giuliano, S.Melandri, and W.Caminati, Chem.Phys.Lett. 435,10(2007). |
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Pyridine |
2-Hydroxypyridine |
2-Pyridone |
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4-Hydroxypyridine |
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Table of Contents |
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Molecules/Nitrogen |
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3OHPyridine.html |
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Last
Modified 8 Nov 2007 |
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