CH2OH-C(=O)NH2

























 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Glycolamide



  (alpha-hydroxyacetamide)



 









 








 








Calculations of the nitrogen nqcc tensors in syn and anti conformers of glycolamide were made on molecular structures  given by HF/aug-cc-pVTZ optimization.  These calculated nqcc's are compared with the experimental results of Maris [1] in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants in Table 4.

 


































syn Conformer


anti Conformer





















In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.


 








 








 
   







Table 1.  Nitrogen nqcc's in syn-Glycolamide (MHz).  Calculation was made on HF/aug-cc-pVTZ optimized molecular strcuture.
   










Calc

Expt. [1]
   






14N Xaa
2.069

2.3(3)



Xbb - Xcc
6.130

5.8(1)



Xbb
2.031

1.8



Xcc -
4.100
-
4.1



|Xab|
0.054













Xxx
1.992





Xyy
2.108




Xzz -
4.100













 








 








   







Table 2.  Nitrogen nqcc's in anti-Glycolamide (MHz).  Calculation was made on HF/aug-cc-pVTZ optimized molecular strcuture.
   










Calc

Expt. [1]
   






14N Xaa
1.731

1.7(2)



Xbb - Xcc
5.714

5.6(1)



Xbb
1.992

2.0



Xcc -
3.723
-
3.6



|Xab|
0.208













Xxx
1.616





Xyy
2.107




Xzz -
3.723













 








 













Table 3.  Glycolamide: HF/aug-cc-pVTZ optimized syn and anti structure parameters ( and degrees).





 H
 N,1,B1
 C,2,B2,1,A1
 O,3,B3,2,A2,1,D1,0
 C,3,B4,2,A3,1,D2,0
 H,2,B5,1,A4,3,D3,0
 H,5,B6,3,A5,2,D4,0
 H,5,B7,3,A6,2,D5,0
 O,5,B8,3,A7,2,D6,0
 H,9,B9,5,A8,3,D7,0






syn Conformer
anti Conformer






 B1=0.99093777
 B2=1.34557196
 B3=1.19517467
 B4=1.51893517
 B5=0.98896609
 B6=1.08637991
 B7=1.08637991
 B8=1.38025795
 B9=0.94562999
 A1=118.94671364
 A2=123.250949
 A3=115.90686655
 A4=119.04691083
 A5=108.53726751
 A6=108.53726751
 A7=111.20291099
 A8=108.09575811
 D1=0.
 D2=180.
 D3=180.
 D4=-58.34701161
 D5=58.34701161
 D6=180.
 D7=0.
 B1=0.9905804
 B2=1.34032298
 B3=1.19534569
 B4=1.5167553
 B5=0.98885036
 B6=1.08345307
 B7=1.08345307
 B8=1.39918506
 B9=0.93926109
 A1=118.63958452
 A2=124.04626032
 A3=116.36384394
 A4=120.45504844
 A5=106.74757767
 A6=106.74757767
 A7=111.31338296
 A8=110.5484103
 D1=0.
 D2=180.
 D3=180.
 D4=122.19090592
 D5=-122.19090592
 D6=0.
 D7=180.








 













Table 4.  Glycolamide:  Rotational Constants (MHz).  Calc = HF/aug-cc-pVTZ opt structure.

 





 Calc
   Expt [1]






syn Conformer
A 10748.
10454.260(6)


B   4091.
  4041.163(4)


C   3018.
  2972.083(5)






anti Conformer
A
10057.   9852.65(1)


B
  4201.   4125.174(3)


C
  3018.   2967.577(3)


 








 








[1] A.Maris, PCCP, 6,2611(2004).


 








 








Table of Contents




Molecules/Nitrogen




 








 













Glycolamide.html






Last Modified 10 July 2017