C6H13NO











 






 






 







Nitrogen



Nuclear Quadrupole Coupling Constants


in N-Methyl-3-Piperidinol



 









 









 


 






Calculation of the nitrogen nqcc tensor in N-methyl-3-piperidinol was made here on molecular structures given by B3P86/6-31G(3d,3p) and B3PW91/6-31G(3d,3p) optimizations.  These are compared with the experimental nqcc's of Thomas et al. [1] in Table 1.  Structure parameters in Z-matrix format are given here.  Rotational constants are given in Table 2.



 









In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; subscripts x,y,z to the principal axes of the nqcc tensor.  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 the nitrogen efg's/nqcc's.



 









 









 
 








Table 1.  14N nqcc's in N-Methyl-3-Piperidinol (MHz).  Calculation was made on the (1) B3P86/6-31G(3d,3p) and (2) B3PW91/6-31G(3d,3p) optimized structures.

 
 











Calc. (1)

Calc. (2)
 Expt. [1]
 
 








14N Xaa
1.944
1.948
1.9719(11)



Xbb
1.891
1.911
1.9293(22) *



Xcc - 3.835 - 3.059 - 3.9012(22) *



Xab
0.673
0.677




Xac
2.133

2.159





Xbc -
1.969
-
1.963





 








RMS
0.047 (1.8 %)
0.030 (1.1 %)




RSD
0.030 (1.3 %) 0.030 (1.3 %)



 








Xxx
2.649
2.667




Xyy
2.502
2.515




Xzz - 5.151 - 5.182




ETA -
0.0285 -
0.0293




 









 









* Derived here from Xaa and Xbb - Xcc = 5.8305(19) MHz [1].



 










 



Table 2.  N-Methyl-3-Piperidinol.  Rotational Constants (MHz).
 




ropt (1) = B3P86/6-31G(3d,3p) opt structure.

ropt (2) = B3PW91/6-31G(3d,3p) opt structure.
 




  Calc. ropt (1) Calc. ropt (2)    Expt. [1]






A    3002.7    2990.2
2988.78765(11)

B    1884.7
   1877.4
1859.14219(20)

C    1431.0
   1423.5
1410.34157(13)








 









 









[1] J.Thomas, E.Mariona, and Y.Xu, J.Chem.Phys. 146,104303(2017).



 









 









N-Methyl-4-piperidinol
1-Asabicyclo[2.2.2.]octane


N-Methyl-4-piperidone Tropinone




 









 









Table of Contents





Molecules/Nitrogen





 














NMe3piperidinol.html






Last Modified 10 March 2017