H2N-C=O-NH-CH2-C(=O)OH
























 








Nitrogen


Nuclear Quadrupole Coupling Constants

in Hydantoic Acid  C5-I


 



 








 


 





Nitrogen nqcc's in the C5-I conformer of hydantoic acid were determined by Kolesniková, et al. [1].

 








The nqcc's were calculated here on structures determined by mPW1PW91/6-311+G(df,pd) and B3PW91/6-311+G(df,pd) optimizations.  These calculated nqcc's are compared with the experimental values in Tables 1 and 2.  Structure parameters (in Z-matrix format) are given in Table 3, rotational constants in Table 4.


 








In Tables 1 and 2, 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.


 








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(6) nqcc's in C5-I Hydantoic Acid (MHz).  Calculation was made on (1) mPW1PW91/6-311+G(df,pd) and (2) B3PW91/6-311+G(df,pd) ropt structures.  Atomic numbering is shown in Table 3.

   










Calc (1)
Calc (2)
Expt. [1]

   








Xaa
2.560

2.572

2.6105(90)


Xbb

2.209

2.207

2.145(15)


Xcc -
4.769
-
4.779
-
4.756(15)


Xab
0.385

0.384




Xac
0.633

0.675




Xbc
0.081

0.058




 







RMS

0.048 (1.5 %)

0.044 (1.4 %)



RSD

0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx
1.972

1.978




Xyy
2.852

2.062




Xzz -
4.824
-
4.840




 








 








 









   








Table 2.  14N(3) nqcc's in C5-I Hydantoic Acid (MHz).  Calculation was made on (1) mPW1PW91/6-311+G(df,pd) and (2) B3PW91/6-311+G(df,pd) ropt structures.  Atomic numbering is shown in Table 3.

   










Calc (1)
Calc (2)
Expt. [1]

   








Xaa
2.061

2.056

2.0661(94)


Xbb

1.705

1.687

1.977(17)


Xcc -
3.766
-
3.743
-
4.043(17)


Xab
0.486

0.512




Xac
0.742

0.774




Xbc -
1.960
-
1.990




 







RMS

0.224 (8.3 %)

0.241 (8.9 %)



RSD

0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx
2.006

2.001




Xyy
2.501

2.515




Xzz -
4.507
-
4.516




 








 









 


Table 3.  C5-I Hydantoic Acid:  mPW1PW91/6-311+G(df,pd) and B3PW91/6-311+G(df,pd) ropt structure parameters  (Ĺ and degrees). 
 



 C
 O,1,B1
 N,1,B2,2,A1
 H,3,B3,1,A2,2,D1,0
 H,3,B4,1,A3,2,D2,0
 N,1,B5,2,A4,3,D3,0
 H,6,B6,1,A5,2,D4,0
 C,6,B7,1,A6,2,D5,0
 H,8,B8,6,A7,1,D6,0
 H,8,B9,6,A8,1,D7,0
 C,8,B10,6,A9,1,D8,0
 O,11,B11,8,A10,6,D9,0
 O,11,B12,8,A11,6,D10,0
 H,13,B13,11,A12,8,D11,0




   mPW1PW91
     B3PW91
 





 B1=1.21536251
 B2=1.37453773
 B3=1.00460347
 B4=1.00476053
 B5=1.3693804
 B6=1.0085492
 B7=1.43322103
 B8=1.09420196
 B9=1.09451306
 B10=1.50199449
 B11=1.20236861
 B12=1.33598098
 B13=0.96487422
 A1=122.83353157
 A2=114.42389922
 A3=119.79121799
 A4=122.64712619
 A5=120.28345867
 A6=119.4161446
 A7=111.25036089
 A8=112.4034898
 A9=109.62033385
 A10=124.92992358
 A11=111.67272414
 A12=107.55077164
 D1=12.49340147
 D2=157.14021748
 D3=-179.01191585
 D4=160.74963872
 D5=7.16841861
 D6=34.66865038
 D7=-84.08480186
 D8=155.43040061
 D9=-2.25187884
 D10=177.50177259
 D11=179.86379442
 B1=1.21769928
 B2=1.37752326
 B3=1.00629051
 B4=1.00653737
 B5=1.3722982
 B6=1.01024867
 B7=1.43587369
 B8=1.0954315
 B9=1.09597987
 B10=1.50454831
 B11=1.20467328
 B12=1.33985888
 B13=0.96714618
 A1=122.81253317
 A2=114.37025538
 A3=119.79300035
 A4=122.71728665
 A5=120.17970941
 A6=119.5019576
 A7=111.15156233
 A8=112.38396933
 A9=109.71853
 A10=124.99878047
 A11=111.61582412
 A12=107.46539516
 D1=12.6178637
 D2=156.95276573
 D3=-178.9981953
 D4=160.55790413
 D5=7.29166526
 D6=33.63649626
 D7=-85.01046612
 D8=154.48299833
 D9=-2.06989952
 D10=177.63284142
 D11=179.90616501
 
 




 








 



Table 4.  C5-I Hydantoic Acid:  Rotational Constants (MHz), mPW1PW91/6-311+G(df,pd) and B3PW91/6-311+G(df,pd) ropt structures, and experimental.
 





mPW1PW91
B3PW91
    Expt [1]






A   5476.
 5543.
5508.64096(63)

B   1824.
 1021.
1010.67310(24)

C     878.
   875.
  861.96668(19)



























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


 









 








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Molecules/Nitrogen




 








 













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Last Modified 22 May 2019