C10H15N
























 





 





 









Nitrogen


Nuclear Quadrupole Coupling Constants

in Methamphetamine, gag'

 








 








 

 





Calculation of the nitrogen nqcc's in methamphetamine, gag' was made here on ropt molecular structures given by B3P86/6-31G(d,p) and B3P86/6-31G(3d,3p) optimization.  These are compared with the experimental nqcc's [1] 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 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 nqcc's.

 








 








   







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









Calc (1)
Calc (2)
 Expt [1]
   







Xaa
1.268
1.231
1.076(21)

Xbb
2.555
2.578
2.626(11)

Xcc -
 3.824
 -
 3.809
 -
 3.701(13)

Xab -
 0.047
 -
 0.046



Xac -
 2.513
 -
 2.557



Xbc -
 1.066
 -
 1.040



 







RMS
0.138 (5.6 %)
 0.113 (4.6 %)


RSD
0.030 (1.3 %) 0.030 (1.3 %)


 







Xxx
2.087
2.094



Xyy
2.902
2.911



Xzz - 4.989
 -
 5.005



ETA
0.163
0.163



 








 








 














Table 2. Methamphetamine, gag', rotational constants (MHz).  Calculation was made on the (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) ropt molecular structures.
 





 
ropt(1) ropt(2)   Expt [1]








A
 2143.0
 2143.2
 2121.7105(8)


B
   611.5
   614.8
   613.2421(2)


C
   569.2
   572.3
   575.5215(2)


 








 








[1] M.J.Tubergen, R.J.Lavrich, D.F.Plusquellic, and R.D.Suenram, J.Phys.Chem. A 110, 13188(2006).

 








 








Scopoline
Lupinine
 Anabasine
 Nicotine

 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 1 Oct 2013