3-Methylisoxazole





 





 





 





 






Nitrogen


Nuclear Quadrupole Coupling Constants


in 3-Methylisoxazole


 








 








 

 





Nitrogen nqcc's in 3-methylisoxazole were calculated on a structure given by mPW1PW91/aug-cc-pVTZ optimization (assuming Cs symmetry).  These are compared in Table 1 with the experimental nqcc's of Fliege et al. [1].  Structure parameters are given here in Z-matrix (G03 input) format.  Rotational constants are given in Table 2.

 








In Table 1, 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.  Nitrogen nqcc's in 3-Methylisoxazole (MHz).  Calculation was made on the mPW1PW91/aug-cc-pVTZ optimized structure, ropt.
   









Calc.
Expt. [1]
   






14N Xaa
5.405
5.4318(73)


Xbb - 5.083 - 5.084(9)


Xcc -
 0.322 -
 0.348(9)


|Xab|
0.658



 







RMS
0.022 (0.60 %)
 


RSD
0.030 (1.3 %)



 







 








 












Table 2.  4-Methylisoxazole.  Rotational Constants (MHz).
 




   ropt   Expt. [1]





A 9306.12 9154.8237(19)

B 3563.01 3515.60865(75)

C 2618.20 2580.07933(67)


 








 








[1] E.Fliege, H.Dreizler, J.Sheridan, and C.T.Walls, J.Mol.Spectrosc. 113,362(1985).

 








 








Isoxazole 4-Methylisoxazole
 5-Methylisoxazole


 








 








Table of Contents




Molecules/Nitrogen




 








 













3MeIsoxazole.html






Last Modified 3 April 2013