4-Hydroxypyridine
 

 








Nitrogen


Nuclear Quadrupole Coupling Constants

in 4-Hydroxypyridine


 







 
 
Nitrogen nqcc's in 4-hydroxypyridine were determined by Sanchez et al. [1].
 
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.
 
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.
 
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.
 
 
   







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.
   








Calc. (1)

Calc. (2)
Expt. [1]
   






Xaa - 4.560 - 4.568 - 4.2(3)
Xbb - Xcc - 1.250 - 1.276 - 1.7(3)
Xbb 1.655 1.646 1.25  a
Xcc 2.905 2.922 2.95  a
|Xab| 0.001 0.000
 
RMS 0.3 (11 %) 0.3 (11 %)
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
Xxx 1.655 1.646
Xyy 2.905 2.922
Xzz - 4.560 - 4.568
ETA 0.274 0.279
Øz,a 0.09 0.02
Øa,bi b  0.14 0.10
Øz,bi  0.05 0.08
 
 
a Calculated here from experimental Xaa and Xbb - Xcc.  b "bi" is the bisector of the CNC angle.
 
 
Table 2.   4-Hydroxypyridine.  Selected structure parameters (Å and degrees).  Complete structures are given here in Z-matrix format.
 
Click on image ropt (1)  B3P86/6-31G(d,p)
to enlarge. ropt (2)  B3P86/6-31G(3d,3p)
 
ropt (1) ropt (2)

 
 
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
109.27 109.35
C(2)C(3)C(4) 118.41 118.52
 
 
 
Table 3.   4-Hydroxypyridine.  Rotational Constants (MHz).  Normal Species.
 
ropt (1) = B3P86/6-31G(d,p) optimization.
ropt (2) = B3P86/6-31G(3d,3p) optimization.
  Calc. ropt (1) Calc. ropt (2)    Expt. [1]
A     6017.5     6034.4  5990.475(6)
B     2642.7     2650.4  2631.818(3)
C     1836.3     1841.6  1828.618(4)
 
 
[1] R.Sanchez, B.M.Giuliano, S.Melandri, and W.Caminati, Chem.Phys.Lett. 425,6(2006).

 








 








Pyridine 2-Hydroxypyridine 2-Pyridone
3-Hydroxypyridine

 








Table of Contents



Molecules/Nitrogen
 

 













4OHPyridine.html






Last Modified 17 Oct 2007