NH2-C(=O)-CHCH2


 
 
 


Nitrogen


Nuclear Quadrupole Coupling Constants

in Acrylamide


 







 

 


 




Calculation of the nitrogen nqcc's in acrylamide was made here on molecular structures given by HF/6-311+G(d,p) and HF/6-311++G(3df,3pd) optimizations, assuming Cs symmetry.  These are compared with the experimental nqcc's [1] 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 the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  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 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.  14N nqcc's in Acrylamide (MHz).  Calculation was made on the (1) HF/6-311+G(d,p) and (2) HF/6-311++G(3df,3pd) optimized structures.
   








Calc. (1)

Calc. (2)
Expt. [1]
   






Xaa 1.981 1.944 1.87(26)
Xbb 2.078 2.005 2.73(16)
Xcc - 4.060 - 3.950 - 4.60
|Xab| 0.080 0.048
 
RMS 0.49 (16 %) 0.56 (18 %)  
RSD 0.030 (1.3 %) 0.030 (1.3 %)
 
Xxx 1.936 1.918
Xyy 2.124 2.031
Xzz - 4.060 - 3.950
ETA 0.046 0.029
Øz,c 0 0
 
 
 
 
Table 2.  Acrylamide.  Molecular structure parameters (Å and degrees).
 
ropt (1) = HF/6-311+G(d,p) optimization.
ropt (2) = HF/6-311++G(3df,3pd) optimization.
 
Point Group: Cs ropt (1) ropt (2)

NH(5) 1.0056 0.9882
NH(8) 1.0081 0.9908
NC(2) 1.3704 1.3516
C(2)=O(3) 1.2227 1.1931
C(2)C(4) 1.4980 1.4946
C(4)H(10) 1.0880 1.0746
C(4)C(6) 1.3404 1.3143
C(6)H(7) 1.0847 1.0730
C(6)H(9) 1.0857 1.0726
H(5)NC(2) 122.35 122.35
H(8)NC(2) 118.44 118.52
NC(2)O(3) 122.54 122.25
NC(2)C(4) 114.06 114.72
C(2)C(4)C(6) 120.42 120.89
C(2)C(4)H(10) 118.73 118.06

C(4)C(6)H(7) 121.43 121.40
C(4)C(6)H(9) 119.72 120.48


 
 
Table 3. Acrylamide.  Rotational Constants (MHz).  Normal Species.
 
ropt (1) = HF/6-311+G(d,p) optimization.
ropt (2) = HF/6-311++G(3df,3pd) optimization.
 
  Calc. ropt (1) Calc. ropt (2)    Expt. [1]
A 10 637.3 11 093.3 10 049.549(22)
B   4 207.9   4 271.3   4 287.924(12)
C   3 015.2   3 083.9   3 035.806(12)
 
 

[1] K.-M.Marstokk, H.Møllendal, S.Samdal, J.Mol.Struct. 524,69(2000).

 

 







Acetamide N-Methylacetamide N-Ethylformamide
Formamide 2-Fluoroacetamide Propionamide
 

 








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Molecules/Nitrogen



 

 













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Last Modified 14 July 2006