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.Simo, I.Pea, 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