4-CN-C6H4OH


 



















 








Nitrogen

Nuclear Quadrupole Coupling Constants


in para-Cyanophenol


 








 








 








Calculation of the 14N nqcc tensor in p-cyanophenol was made here on a molecular structure given by B3P86/6-31G(3d,3p) optimization (assuming Cs symmetry).  These calculated nqcc's are given 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.  The nqcc y-axis is chosen coincident with the inertia c-axis.  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 (percent of average of absolute experimental diagonal nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.

 








 








   






Table 1. Nitrogen nqcc's in p-Cyanophenol (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.

 









Calc.
Expt. [1]
   






14N Xaa - 4.172 - 4.17(3)


Xbb
2.419
2.36(3)


Xcc
1.752
1.81(2)


|Xac|
0.003



 







RMS
0.05 (1.7 %)




RSD
0.030 (1.3 %)



 






  Xxx
2.419




Xyy
1.752




Xzz - 4.172




ETA - 0.160




Øz,a
0.03




Øa,CN
0.03




Øz,CN
0.00



 







 








 







 
 



Table 2.  p-Cyanophenol.  Selected structure parameters, ropt (Å and degrees).  The complete structure is given here in Z-matrix format.
   



C(1)C(7) 1.4257

C(7)N 1.1588

C(1)C(7)N 179.97

C(2)C(1)C(6) 119.41

 

C(4)O 1.3521

OH 0.9626

C(4)OH 109.60

C(3)C(4)C(5) 120.19




Click on image to enlarge.




 








 


Table 3.  p-Cyanophenol.  Rotational Constants (MHz).
 




Calc. ropt  Expt. [1]





A  5649.2 5612.96(2)

B    995.8   990.4283(6)

C    846.6   841.9363(6)


 








 








[1] A.R.Conrad, N.Z.Barefoot, and M.J.Tubergen, PCCP 12,8350(2011);  64th Ohio State University Symposium on Molecular Spectroscopy, June 22-26, 2009.

 








 








Benzonitrile o-Tolunitrile o-Fluorobenzonitrile

o-Cyanophenol m-Tolunitrile m-Fluorobenzonitrile

m-Cyanophenol p-Tolunitrile p-Fluorobenzonitrile

 








 








Table of Contents





Molecules/Nitrogen




 








 













p_phenolCN.html






Last Modified 7 July 2009