C7H13-NH2




 








Nitrogen


Nuclear Quadrupole Coupling Constants


in exo-2-Aminonorbornane


 







 
 
Calculation of the nitrogen nqcc tensors in ss and st conformers of exo-2-aminonorbornane was made on an ab initio structure given by MP2/6-311++G(d,p) optimization [1].  These are compared with the experimental nqcc's [1] in Tables 1 and 2.
 
ss conformer
st conformer
 




 
In Tables 1 and 2, RMS is the root mean square difference between calculated and experimental diagonal 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 the nitrogen nqcc's.
 
 
   







Table 1. Nitrogen nqcc's in the ss conformer of exo-2-aminonorbornane (MHz).  Calculation was made on MP2/6-311++G(d,p) optimized structure.
   










Calc.
Expt. [1]
   






14N Xaa 2.507 2.5051(15)
Xbb 1.496 1.3626(22)
Xcc - 4.003 - 3.8677(22)
Xab 0.197
Xac 0.772
Xbc - 1.771
 
RMS 0.110 (4.2 %)
RSD 0.030 (1.3 %)
 
 
 
   







Table 2. Nitrogen nqcc's in the st conformer of exo-2-aminonorbornane (MHz).  Calculation was made on MP2/6-311++G(d,p) optimized structure.
   










Calc.
Expt. [1]
   






14N Xaa 0.554 0.6163(20)
Xbb - 0.225 - 0.2795(30)
Xcc - 0.328 - 0.3368(30)
Xab - 2.088
Xac 2.472
Xbc 2.361
 
RMS 0.048 (11.6 %)
RSD 0.030 (1.3 %)
 
 
 
[1] P.Écija, E.J.Cocinero, A.Lesarri, J.Millán, F.Basterretxea, J.A.Fernández, and F.Castaño, J.Chem.Phys. 134,164311(2011).

 








 







CH3NH2 CH3CH2NH2 Hydrazine Thiourea
Ethylcarbamate Methylcarbamate Aniline Toluidine
 

 








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Molecules/Nitrogen
 

 













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Last Modified 28 Oct 2012