3-Hydroxypyridine
 

 


cis-3-OH-Pyridine
trans-3-OH-Pyridine
 
 

Nitrogen


Nuclear Quadrupole Coupling Constants

in 3-Hydroxypyridine


 







 
 
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.
 
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.
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 cis-3-OH-Pyridine (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 - 0.017 - 0.027
Xbb - Xcc - 6.983 - 7.003 - 7.3(2)
Xbb - 3.483 - 3.488
Xcc 3.500 3.515
|Xab| 2.707 2.706
 
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
Xxx 1.464 1.454
Xyy 3.500
3.515
Xzz - 4.964 - 4.970
ETA 0.410 0.415
Øz,a 61.31 61.30
Øa,bi * 59.95 59.95
Øz,bi    1.36   1.34
 
 
* "bi" is the bisector of the CNC angle.
 
 
   







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.
   








Calc. (1)

Calc. (2)
Expt. [1]
   






Xaa 0.098 0.087
Xbb - Xcc - 7.098 - 7.117 - 7.6(3)
Xbb - 3.598 - 3.602
Xcc 3.500 3.515
|Xab| 2.630 2.630
 
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
 
 
   







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.
   








Calc. (1)

Calc. (2)
Expt. [1]
   






Xaa - 0.080 - 0.092
Xbb - Xcc - 7.085 7.107 - 7.5(2)
Xbb - 3.502 - 3.507
Xcc 3.583 3.600
|Xab| 2.741 2.740
 
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
Xxx 1.440 1.428
Xyy 3.583
3.600
Xzz - 5.023 - 5.028
ETA 0.427 0.432
Øz,a 60.99 60.97
Øa,bi * 60.10 60.04
Øz,bi    0.89   0.93
 
 
* "bi" is the bisector of the CNC angle.
 
 
   







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.
   








Calc. (1)

Calc. (2)
Expt. [1]
   






Xaa - 0.190 - 0.201
Xbb - Xcc - 6.977 - 6.999 - 7.0(3)
Xbb - 3.394 - 3.399
Xcc 3.583 3.600
|Xab| 2.806 2.805
 
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
 
 
Table 5.   3-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) optimization.
to enlarge. ropt (2)  B3P86/6-31G(3d,3p) optimization.
 
cis-3-OH-Pyridine ropt (1) ropt (2)

 
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
109.06 109.18
C(3)C(4)C(5) 118.38 118.51
 
trans-3-OH-Pyridine ropt (1) ropt (2)
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
 
 
 
Table 3.   3-Hydroxypyridine.  Rotational Constants (MHz).  Normal Species.
 
ropt (1) = B3P86/6-31G(d,p) optimization.
ropt (2) = B3P86/6-31G(3d,3p) optimization.
 
cis-3-OH-Pyridine
  Calc. ropt (1) Calc. ropt (2)    Expt. [1]
A     5845.6     5862.0  5817.073(5)
B     2701.4     2708.7  2689.664(3)
C     1847.6     1852.6  1839.407(3)
 
trans-3-OH-Pyridine
A     5844.4     5861.3  5815.847(5)
B     2700.3     2707.7  2689.111(3)
C     1846.9     1852.1  1839.070(4)
 
 
[1] R.Sanchez, B.M.Giuliano, S.Melandri, and W.Caminati, Chem.Phys.Lett. 435,10(2007).

 








 








Pyridine 2-Hydroxypyridine 2-Pyridone
4-Hydroxypyridine
 

 








Table of Contents



Molecules/Nitrogen
 

 













3OHPyridine.html






Last Modified 8 Nov 2007