C3H3NO3




 






























 








Nitrogen

Nuclear Quadrupole Coupling Constants


in  2,5-Oxazolidinedione


 








 








 

 





Nitrogen nqcc's in 2,5-oxazolidinedione were determined by Kolesniková, et al. [1].

 








The nqcc's were calculated here on structures determined by B3LYP/cc-pVTZ and B3LYP/cc-pVQZ optimizations.  These calculated nqcc's are compared with the experimental values in Table 1.  Structure parameters (in Z-matrix format) 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, subscripts 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 diagonal nqcc's (percentage of the average of the magnitudes of the experimental diagonal nqcc's).  RSD is the calibration residual standard deviation for the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.

 








 








   







Table 1.  14N nqcc's in 2,5-Oxazolidinedione (MHz).  Calculation was made on (T) B3LYP/cc-pVTZ and (Q) B3LYP/cc-pVQZ ropt structures.
   









Calc (T)
Calc (Q)
Expt. [1]
   







Xaa
2.577
2.577
2.5587(80)

Xbb
2.272
2.270
2.2353(69)

Xcc -
 4.849
 -
 4.847
 -
 4.7940(69)

Xab -
 0.266
 -
 0.265



 







RMS
0.041 (1.3 %)
0.038 (1.2 %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx
2.118
2.117



Xyy
2.731
2.730



Xzz -
 4.849
 -
 4.847



ETA
0.126
0.127



 








 








 








 


Table 2.  2,5-Oxazolidinedione:  B3LYP/cc-pVTZ and B3LYP/cc-pVQZ ropt structure parameters  (Ĺ and degrees). 
 



 N
 C,1,B1
 O,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 H,1,B4,2,A3,3,D2,0
 O,2,B5,1,A4,4,D3,0
 O,4,B7,3,A6,2,D5,0
 C,1,B8,2,A7,6,D6,0
 H,8,B9,1,A8,2,D7,0
 H,8,B10,1,A9,2,D8,0




 B3LYP/cc-pVTZ
  B3LYP/cc-pVQZ
 




 B1=1.35881017
 B2=1.40671896
 B3=1.37166964
 B4=1.00400226
 B5=1.1914412
 B7=1.18843895
 B8=1.44082829
 B9=1.09184113
 B10=1.09184113
 A1=107.11407298
 A2=110.61334051
 A3=120.67287349
 A4=130.13393529
 A6=123.68720886
 A7=113.19395781
 A8=113.70070541
 A9=113.70070541
 D1=0.
 D2=180.
 D3=180.
 D5=180.
 D6=180.
 D7=117.51106581
 D8=-117.51106581
  B1=1.35828381
 B2=1.40570675
 B3=1.37077184
 B4=1.00344738
 B5=1.19016719
 B7=1.18696385
 B8=1.44072687
 B9=1.0911347
 B10=1.0911347
 A1=107.11333008
 A2=110.66527995
 A3=120.68681577
 A4=130.12713969
 A6=123.69431906
 A7=113.19764276
 A8=113.67953209
 A9=113.67953209
 D1=0.
 D2=180.
 D3=180.
 D5=180.
 D6=180.
 D7=117.49981291
 D8=-117.49981291
 
  



 








 



Table 3.  2,5-Oxazolidinedione (MHz).  Rotational Constants (MHz).  T = B3LYP/cc-pVTZ and Q = B3LYP/cc-pVQZ ropt structures.
 





  T   Q
     Expt [1]






A 6586.
 6590.
 6550.6445(14)

B 2385.
 2388.
 2391.76565(60)

C 1770.
 1772.
 1772.88748(54)



























[1] L.Kolesniková, I.León, E.R.Alonso, S.Mata, and J.L.Alonso, J.Phys.Chem.Lett. 10,1325(2019).

 







 








Hydantoin


 








 








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Molecules/Nitrogen




 








 













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Last Modified 21 May 2019