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4-Hydroxypyridine |
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in 4-Hydroxypyridine
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Nitrogen nqcc's in 4-hydroxypyridine were determined by Sanchez et al. [1]. |
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Calculation of the nqcc's 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 are compared in
Table 1. Structure parameters are given in Table 2,
rotational constants in Table 3. |
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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.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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RMS is the root mean
square
difference between calculated and experimental diagonal nqcc's
(percentage of the average of the magnitudes of the experimental
nqcc's). 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 4-Hydroxypyridine (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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4.560 |
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4.568 |
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4.2(3) |
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Xbb - Xcc |
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1.250 |
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1.276 |
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1.7(3) |
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Xbb |
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1.655 |
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1.646 |
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1.25 a |
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Xcc |
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2.905 |
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2.922 |
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2.95 a |
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|Xab| |
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0.001 |
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0.000 |
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RMS |
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0.3 (11 %) |
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0.3 (11 %) |
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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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1.655 |
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1.646 |
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Xyy |
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2.905 |
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2.922 |
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Xzz |
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4.560 |
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4.568 |
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ETA |
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0.274 |
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0.279 |
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Øz,a |
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0.09 |
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0.02 |
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Øa,bi b |
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0.14 |
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0.10 |
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Øz,bi |
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0.05 |
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0.08 |
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a Calculated here from experimental Xaa and Xbb - Xcc. b "bi" is the bisector of the CNC angle. |
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| Table 2.
4-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) |
| to enlarge. |
ropt (2) B3P86/6-31G(3d,3p) |
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ropt (1) |
ropt (2) |
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| C(1)N |
1.3376 |
1.3354 |
| NC(5) |
1.3339 |
1.3323 |
| C(1)NC(5) |
116.27 |
116.29 |
| C(3)O |
1.3513 |
1.3515 |
| OH |
0.9649 |
0.9630 |
COH
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109.27 |
109.35 |
| C(2)C(3)C(4) |
118.41 |
118.52 |
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| Table 3. 4-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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Calc. ropt (1) |
Calc. ropt (2) |
Expt. [1] |
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A |
6017.5 |
6034.4 |
5990.475(6) |
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B |
2642.7 |
2650.4 |
2631.818(3) |
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C |
1836.3 |
1841.6 |
1828.618(4) |
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[1] R.Sanchez, B.M.Giuliano, S.Melandri, and W.Caminati, Chem.Phys.Lett. 425,6(2006). |
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Pyridine |
2-Hydroxypyridine |
2-Pyridone |
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3-Hydroxypyridine |
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Table of Contents |
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Molecules/Nitrogen |
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4OHPyridine.html |
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Last
Modified 17 Oct 2007 |
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