C8H13NO2
























 












 









Nitrogen


Nuclear Quadrupole Coupling Constants

in Scopine


 








 








 


 





Nitrogen nqcc's and an MP2/6-311++G(d,p) optimized molecular structure were determined by Écija, et al. [1].  Calculation was made here of the nqcc tensor on this ropt structure.  These calculated nqcc's are compared with the experimental values in Table 1.


 








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 experimental 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 nitrogen efg's/nqcc's.

 








 








   








Table 1.  Nitrogen nqcc's in Scopine (MHz).  Calculation was made on MP2/6-311++G(d,p) ropt molecular structure.
   












Calc

Expt [1]
   








14N
Xaa
1.522

1.5078(86)




Xbb -
4.283
-
4.236(12)




Xcc
2.761

2.728(12)




Xab -
3.083






Xac -
0.027






Xbc -
0.014




 









RMS 0.034 (1.2 %)
 



RSD 0.030 (1.3 %)


 









Xxx
2.757






Xyy
2.858






Xzz -
5.615






ETA
0.0179




 









 








 








[1] P.Écija, M.Vallejo-López, I.Uriarte, F.J.Basterretxea, A.Lesarri, J.A.Fernández, and E.J.Cocinero, Chem Phys Chem, 17,3030(2016).

 









P.Écija, E.J.Cocinero, F.J.Basterretxea, J.A.Fernández, F.Castaño, and A.Lesarri, Abstract MH03, 68th International Symposium on Molecular Spectroscopy, June 17-21, 2013.


 








 








Scopoline
Tropane
Tropinone


 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 17 Sept 2017