CH3C(=O)N(H)C(CH3)3








 




 




 





















Nitrogen


Nuclear Quadrupole Coupling Constants

in N-tert-Butylacetamide

 








 

 





Calculation of the nitrogen nqcc's in N-tert-butylacetamide was made here on molecular structures given by HF/6-311++G(d,p) and HF/6-311++G(3df,3pd) optimization.  These are compared with the experimental nqcc's of Kannengießer et al. [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; 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 nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen efg's/nqcc's.

 








 








   







Table 1.  14N nqcc's in N-tert-Butylacetamide (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
2.052
2.039
2.0129(72)

Xbb
1.920
1.910
1.907(10) *

Xcc - 3.972 - 3.949 - 3.920(10) *

|Xab|
0.206
0.212
0.144(28)

 







RMS
0.038 (1.4 %)
0.023 (0.9 %)



RSD
0.030 (1.3 %) 0.030 (1.3 %)


 







Xxx
1.769
1.753
1.807(27) *

Xyy
2.202
2.196
2.113(27) *

Xzz - 3.972 - 3.949 -
 3.920(10) *

ETA
0.109
0.112
0.078(10) *

 








 








* Calculated here from experimental [1]  Xaa, Xbb - Xcc = 5.827(18) MHz, and Xab using Kisiel's QDIAG.f program.

 








 







 
 


Table 2.  N-tert-Butylacetamide.   ropt(1) = HF/6-311++G(d,p) and ropt(2) = HF/6-311++G(3df,3pd) optimized structure parameters (Å and degrees).
 








 N
 H,1,B1
 C,1,B2,2,A1
 O,3,B3,1,A2,2,D1,0
 C,3,B4,1,A3,4,D2,0
 H,5,B5,3,A4,1,D3,0
 H,5,B6,3,A5,1,D4,0
 H,5,B7,3,A6,1,D5,0
 C,1,B8,3,A7,4,D6,0
 C,9,B9,1,A8,3,D7,0
 H,10,B10,9,A9,1,D8,0
 H,10,B11,9,A10,1,D9,0
 H,10,B12,9,A11,1,D10,0
 C,9,B13,1,A12,3,D11,0
 H,14,B14,9,A13,1,D12,0
 H,14,B15,9,A14,1,D13,0
 H,14,B16,9,A15,1,D14,0
 C,9,B17,1,A16,3,D15,0
 H,18,B18,9,A17,1,D16,0
 H,18,B19,9,A18,1,D17,0
 H,18,B20,9,A19,1,D18,0













      ropt(1)       ropt(2)



 B1=0.99166682
 B2=1.35117745
 B3=1.19928341
 B4=1.5155969
 B5=1.08374172
 B6=1.0839508
 B7=1.08374172
 B8=1.47375846
 B9=1.53179397
 B10=1.08713904
 B11=1.08437831
 B12=1.08713904
 B13=1.53377988
 B14=1.08654712
 B15=1.08639978
 B16=1.08147639
 B17=1.53377988
 B18=1.08639978
 B19=1.08654712
 B20=1.08147639
 A1=116.72408965
 A2=123.8474427
 A3=115.63308723
 A4=108.29170471
 A5=113.80910699
 A6=108.29170471
 A7=126.58119604
 A8=106.02231262
 A9=111.11702252
 A10=110.20563029
 A11=111.11702252
 A12=110.4459299
 A13=109.9243619
 A14=110.51814132
 A15=111.00387703
 A16=110.4459299
 A17=110.51814132
 A18=109.9243619
 A19=111.00387703
 D1=180.
 D2=180.
 D3=-121.68721051
 D4=0.
 D5=121.68721051
 D6=0.
 D7=180.
 D8=60.47978483
 D9=180.
 D10=-60.47978483
 D11=-61.34764484
 D12=-177.30177352
 D13=-57.97419947
 D14=62.58239806
 D15=61.34764484
 D16=57.97419947
 D17=177.30177352
 D18=-62.58239806
  B1=0.98920197
 B2=1.3475814
 B3=1.19663021
 B4=1.51429528
 B5=1.08128262
 B6=1.08140878
 B7=1.08128262
 B8=1.47028305
 B9=1.52944027
 B10=1.08462152
 B11=1.08170512
 B12=1.08462152
 B13=1.53153757
 B14=1.08385354
 B15=1.083891
 B16=1.07889603
 B17=1.53153757
 B18=1.083891
 B19=1.08385354
 B20=1.07889603
 A1=116.71450471
 A2=123.86361
 A3=115.67987532
 A4=108.25655891
 A5=113.83010151
 A6=108.25655891
 A7=126.63985668
 A8=106.05888879
 A9=111.0768953
 A10=110.20284832
 A11=111.0768953
 A12=110.50534888
 A13=109.91611051
 A14=110.51581369
 A15=110.96209458
 A16=110.50534888
 A17=110.51581369
 A18=109.91611051
 A19=110.96209458
 D1=180.
 D2=180.
 D3=-121.70302441
 D4=0.
 D5=121.70302441
 D6=0.
 D7=180.
 D8=60.44335989
 D9=180.
 D10=-60.44335989
 D11=-61.34346157
 D12=-177.32225319
 D13=-57.98133798
 D14=62.53753479
 D15=61.34346157
 D16=57.98133798
 D17=177.32225319
 D18=-62.53753479







 








 



Table 3.  N-tert-Butylacetamide.  Rotational Constants (MHz).  Calc = (1) HF/6-311++G(d,p) and (2) HF/6-311++G(3df,3pd) optimized structures.
 




  Calc (1)
 Calc (2)    Expt. [1]






A   3333.
   3346.
 3302.4457(46)

B   1360.
   1365.
 1365.5902(17)

C   1237.
   1241.
 1238.8312(14)


 








 








[1] R.Kannengießer, W.Stahl, H.V.L.Nguyen, and I.Kleiner, J.Phys.Chem. A 120,3992(2016).

 








 








Formamide Acetamide N-Ethylformamidetrans-Acetanilide

N-Acetylglycine trans-Formanilide cis-Formanilide

N-Methylacetamide Propionamide Amides

N-Ethylacetamide
 N,N-Diethylacetamide N,N-Dimethylacetamide

 








 








Table of Contents




Molecules/Nitrogen




 








 













NtBAA.html






Last Modified 17 July 2016