C6H7NO





















 










 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Vince lactam



(2-Azabicyclo[2.2.1]hept-5-en-3-one)


 








 








 








Calculation was made of the N nqcc tensor in Vince lactam on an ropt structure given by B3P86/6-31G(3d,3p) optimization.  These are compared with experimental nqcc's [1] below in Table 1.  Structure parameters are given in Table 2,  rotational constants in Table 3.

 








In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to principal axes of the nqcc tensor.

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 for the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.

 








  








   






Table 1.  Nitrogen nqcc tensors in Vince lactam (MHz).  Calculation was made of the ropt structure.

 









Calc.
Expt. [1]
   






14N Xaa
1.969
2.0029(12)


Xbb -
 0.777 -
 0.7089(37)


Xcc - 1.192 - 1.2940(37)


Xab
0.762




Xac - 1.124




Xbc
2.942



 







RMS
0.073 (5.5 %)




RSD
0.030 (1.3 %)



 







Xxx
2.364




Xyy
1.860




Xzz - 4.224



  ETA -
 0.119




Øz,n*
21.0



 






   








* Øz,n is the angle (degrees) between the z-principal axis and the normal to the CNC plane.

 








 








 

Table 2.  Vince lactam.  Selected structure parameters, ropt (Å and degrees).  Complete structure is given here in Z-matrix (G03 input file) format.
 

Parameter   ropt


C(1)N 1.4787
NC(6) 1.3820
C(1)NC(6) 107.47
NH 1.0093
C(1)NH 121.22
C(6)NH 117.93









 








 













Table 3.  Vince lactam.  Rotational constants (MHz).  
 



 

 Calc.  Expt. [1]







A 3822.9 3792.33565(21)


B 2269.8 2258.31637(23)


C 2068.6 2058.91648(20)


 








 








delta Valerolactam





 








 








[1] P.Écija, F.J.Basterretxea, A.Lesarri, J.Millán, F.Castaño, and E.J.Cocinero, J.Phys.Chem. A 116,10099(2012).

 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 29 Jan 2013