C5H9NO





















 




 









Nitrogen


Nuclear Quadrupole Coupling Constants


in delta-Valerolactam


(2-Piperidone)


 








 








Calculation was made of the N nqcc tensor in delta-valerolactam 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 and dipole moments in Table 3.  Imino hydrogen coordinates are compared in Table 4 with Kraitchman coordinates determined by Kuse et al. [2].


 








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 delta-Valerolactam (MHz).  Calculation was made of the ropt structure.

 









Calc.
Expt. [1]
   







14N Xaa
2.310
2.323(8)


Xbb
1.862
1.86(1)


Xcc - 4.172 - 4.18(1)


Xab
0.013




Xac - 0.367




Xbc - 0.439



 







RMS
0.01 (0.3 %)





RSD
0.030 (1.3 %)



 







Xxx
2.334




Xyy
1.890




Xzz - 4.224



  ETA -
0.105




z,n*
8.07



 






   








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

 








 








 

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


Parameter   ropt



C(1)C(2) 1.5246
C(2)C(3) 1.5167
C(3)N 1.3628
NC(5) 1.4530
C(5)C(6) 1.5195
C(6)C(1) 1.5224
NH 1.0105
C(3)NC(5) 127.26
C(3)NH 113.18
C(5)NH 118.31





 








 













Table 3.  delta-Valerolactam.  Rotational constants (MHz), dipole moments (D).
 



 

 Calc.  Expt. [1]







A 4619.7 4590.9107(6)


B 2504.4 2495.0392(6)


C 1736.0 1731.0550(3)


|a|
  4.36



|b|   0.66



|c|   0.14



 























Table 4.  delta-Valerolactam, rs coordinates of imino hydrogen ().
 



 

 Calc.  Expt. [2]







|a|
0.912
0.904(4)


|b|
1.969
1.966(2)


|c|
0.095
0.099(38)












 








Piperidine
4-Piperidone
1-Methyl-4-Piperidone


 








 








[1]  R.G.Bird, V.Vaquero-Vara, D.P.Zaleski, B.H.Pate, and D.W.Pratt, J.Mol.Spectrosc. 280,42(2012).

[2]  N.Kuze, H.Funahashi, M.Ogawa, H.Tajiri, Y.Ohta, T.Usami, T.Sakaizumi, and O.Ohashi, J.Mol.Spectrosc. 198,381(1999).


 









 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 22 Oct 2012