C8H11NO











 


























 









Nitrogen


Nuclear Quadrupole Coupling Constants

in Phenylglycinol

 








 








 

 





Calculation of the 14N nuclear quadrupole coupling constant tensors in phenylglycinol was made here on ropt molecular structures given by MP2/6-311++G(d,p) and B3P86/6-31G(3d,3p) optimization.

 








Calculated and experimental [1] nitrogen nqcc's are compared in Table 1.  Structure parameters are given here in Z-Matrix format.  Rotational constants are given in Table 2.

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.  ETA = (Xxx - Xyy)/Xzz.  RMS is the root mean square difference between calculated and experiment diagonal nqcc's (percent of average magnitude of experimental nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's. 


 








 








   







Table 1.  14N nqcc's in Phenylglycinol (MHz).  Calculation was made on (1) MP2/6-311++G(d,p) and (2) B3P86/6-31G(3d,3p) ropt structures.
   









Calc (1)
Calc (2)
Expt [1]
   







Xaa -
 4.432
 -
 4.382
 -
 4.2633(31)

Xbb
2.216
2.178
2.2186(36)

Xcc
2.217
2.204
2.0447(36)

Xab
0.588
0.542



Xac
0.486
0.551



Xbc
0.339

 0.331


 







RMS
0.139 (4.9 %)
0.117 (4.1 %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx
1.878
1.860



Xyy
2.637
2.607



Xzz -
 4.515
 -
 4.467



ETA
0.168
0.167



 








 








 







 





Table 2.  Phenylglycinol. Rotational Constants (MHz).  ropt(1) = MP2/6-311++G(d,p), ropt(2) = B3P86/6-31G(3d,3p).

 




ropt(1) ropt(2)      Expt [1]

 



A
 3085.6
 3150.6
 3087.32319(50)

B
   735.8
   738.7
   738.35982(15)

C
   701.0
   703.5
   700.88590(16)



 








 








[1]  A.Simão, I.Peña, C.Cabezas, and J.L.Alonso, Chem.Phys.Lett. 616-617,184(2014).

 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 19 March 2015