




















4CNC_{6}H_{4}OH




































Nitrogen



Nuclear
Quadrupole Coupling Constants 



in
paraCyanophenol 

































Calculation of the ^{14}N
nqcc tensor in pcyanophenol was made here
on a molecular structure given by B3P86/631G(3d,3p) optimization
(assuming C_{s} 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 yaxis is chosen
coincident with the inertia caxis. Ø (degrees) is the
angle between its
subscripted parameters. ETA = (X_{xx}  X_{yy})/X_{zz}.



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
B3PW91/6311+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
pCyanophenol (MHz). Calculation
was made on the B3P86/631G(3d,3p) r_{opt} structure. 













Calc. 

Expt. [1] 










^{14}N 
X_{aa} 
 
4.172 
 
4.17(3) 



X_{bb} 

2.419 

2.36(3) 



X_{cc} 

1.752 

1.81(2) 



X_{ac} 

0.003 













RMS 

0.05 (1.7 %) 





RSD 

0.030 (1.3 %) 













X_{xx} 

2.419 





X_{yy} 

1.752 





X_{zz} 
 
4.172 





ETA 
 
0.160 





Ø_{z,a} 

0.03 





Ø_{a,CN} 

0.03 





Ø_{z,CN} 

0.00 







































Table 2. pCyanophenol.
Selected structure parameters, r_{opt} (Å and
degrees). The complete structure is given here in Zmatrix 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. pCyanophenol.
Rotational Constants (MHz). 






Calc. r_{opt} 
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 2226, 2009. 






















Benzonitrile 
oTolunitrile 
oFluorobenzonitrile 

oCyanophenol 
mTolunitrile 
mFluorobenzonitrile 

mCyanophenol 
pTolunitrile 
pFluorobenzonitrile 





















Table of Contents







Molecules/Nitrogen 






























p_phenolCN.html 






Last
Modified 7 July 2009 









