CH2=CH-CH2NH2





 








 









Nitrogen


Nuclear Quadrupole Coupling Constants

gauche Allylamine

 








 








 








Calculation was made here of the N nqcc tensor in gauche allylamine on MP2/6-311+G(d,p) and MP2/6-311+G(3df,3pd) optimized molecular structures of each conformer shown below:

 








gauche 1
gauche 2
gauche 3




























At MP2/6-311+G(d,p) level of theory, E(3) < E(2) by 0.085 kJ/mole, while E(2) < E(1) by 6.5 kJ/mole.

 








Calculated nqcc's are compared with experimental values in Tables 1 - 3.  Structure parameters are given in Z-matrix format in Table 4.

 








In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor; 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 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 efg's/nqcc's.

 








 







 
   







Table 1.  14N nqcc's in gauche 3 Allylamine (MHz).  Calculation was made on (1) MP2/6-311+G(d,p) and (2) MP2/6-311+G(3df,3pd) optimized molecular structures.
   









Calc (1)
Calc (2)
Expt [1]
   







Xaa
2.421
2.414
2.31(13)

Xbb -
 0.078
 -
 0.054
 -
 0.51(8)

Xcc -
 2.343
 -
 2.360
 -
 1.80(8)

Xab
0.044
0.049



Xac
0.694
0.692



Xbc
3.337
3.320



 







RMS
0.406 (26. %)
0.422 (27. %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx
2.833
2.828



Xyy
1.942
1.934



Xzz -
 4.775
 -
 4.762



ETA -
 0.187
 -
 0.187



 








 








 








   







Table 2.  14N nqcc's in gauche 2 Allylamine (MHz).  Calculation was made on (1) MP2/6-311+G(d,p) and (2) MP2/6-311+G(3df,3pd) optimized molecular structures.
   









Calc (1)
Calc (2)
Expt [2]
   







Xaa -
 1.522
 -
 1.646
 -
 1.48(4)

Xbb -
 0.019
0.300
0.03(3)

Xcc
1.540
1.346
1.45(3)

Xab
3.454
3.305



Xac -
 1.124
 -
 1.401



Xbc
1.136
1.199



 







RMS
0.064 (6.5 %)
0.193 (20. %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx
2.800
2.788



Xyy
1.908
1.892



Xzz -
 4.709
 -
 4.680



ETA -
 0.189
 -
 0.191



 








 








 








   







Table 3.  14N nqcc's in gauche 1 Allylamine (MHz).  Calculation was made on (1) MP2/6-311+G(d,p) and (2) MP2/6-311+G(3df,3pd) optimized molecular structures.
   









Calc (1)
Calc (2)
Expt
   







Xaa
2.135





Xbb
1.766





Xcc -
 3.901





Xab
0.794





Xac
1.746





Xbc -
 1.521





 







RSD
0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx
2.814





Xyy
1.984





Xzz -
 4.798





ETA -
 0.173





 








 

Table 4.  gauche Allylamine.  Optimized structure parameters (Å and degrees).   MP2/6-311+G(d,p) and  MP2/6-311+G(3df,3pd). 





                                             C
                                             C,1,B1
                                             H,1,B2,2,A1
                                             H,2,B3,1,A2,3,D1,0
                                             H,2,B4,1,A3,3,D2,0
                                             C,1,B5,2,A4,4,D3,0
                                             H,6,B6,1,A5,2,D4,0
                                             H,6,B7,1,A6,2,D5,0
                                             N,6,B8,1,A7,2,D6,0
                                             H,9,B9,6,A8,1,D7,0
                                             H,9,B10,6,A9,1,D8,0

 


gauche 3              

 

MP2/6-311+G(d,p)
 MP2/6-311+G(3df,3pd)

 

 B1=1.34137412
 B2=1.08893911
 B3=1.08518642
 B4=1.08717587
 B5=1.50085873
 B6=1.10088901
 B7=1.09615554
 B8=1.46877734
 B9=1.01545815
 B10=1.0157099
 A1=120.31895604
 A2=121.50333734
 A3=121.07990468
 A4=123.63919596
 A5=108.9744303
 A6=109.37842244
 A7=109.44404372
 A8=110.51825196
 A9=109.64363645
 D1=-1.19049515
 D2=179.18217647
 D3=-179.54972479
 D4=-3.56174638
 D5=-120.77592808
 D6=121.86418423
 D7=176.29741037
 D8=-65.77048804
  B1=1.33424501
 B2=1.0843469
 B3=1.08051186
 B4=1.08237587
 B5=1.49474292
 B6=1.09565463
 B7=1.09138695
 B8=1.46507831
 B9=1.01244154
 B10=1.01288207
 A1=120.13636867
 A2=121.52096544
 A3=120.92366034
 A4=123.79411365
 A5=109.12785536
 A6=109.39900386
 A7=109.39590087
 A8=110.64826031
 A9=109.74410415
 D1=-1.19788358
 D2=179.135458
 D3=-179.61838338
 D4=-3.519728
 D5=-120.83665681
 D6=121.98189046
 D7=176.45404342
 D8=-65.75369968




gauche 2               




 B1=1.3420617
 B2=1.09106636
 B3=1.08529541
 B4=1.08730153
 B5=1.50564773
 B6=1.09525594
 B7=1.09562231
 B8=1.46915987
 B9=1.01595901
 B10=1.01561809
 A1=119.56823208
 A2=121.71168295
 A3=120.89321793
 A4=123.85404176
 A5=109.2332093
 A6=110.04313016
 A7=114.71347004
 A8=109.53970752
 A9=110.32928748
 D1=-0.55467656
 D2=179.74077571
 D3=-178.64147419
 D4=-4.35405545
 D5=-121.58742709
 D6=117.20292331
 D7=-52.06024954
 D8=64.99180436
  B1=1.33496638
 B2=1.08640922
 B3=1.08066962
 B4=1.08264117
 B5=1.49892757
 B6=1.09055062
 B7=1.09072777
 B8=1.465917
 B9=1.01336172
 B10=1.01305861
 A1=119.40002644
 A2=121.70912386
 A3=120.76627888
 A4=124.01981577
 A5=109.3757399
 A6=110.20487674
 A7=114.35961328
 A8=109.40013673
 A9=110.1280672
 D1=-0.56486308
 D2=179.74742237
 D3=-178.40174775
 D4=-5.7166826
 D5=-123.13409912
 D6=115.82285843
 D7=-52.46837331
 D8=63.92663859




gauche 1             




 C
 C,1,B1
 H,1,B2,2,A1
 H,2,B3,1,A2,3,D1,0
 H,2,B4,1,A3,3,D2,0
 C,1,B5,2,A4,4,D3,0
 H,6,B6,1,A5,2,D4,0
 H,6,B7,1,A6,2,D5,0
 N,6,B8,1,A7,2,D6,0
 H,9,B9,6,A8,1,D7,0
 H,9,B10,6,A9,1,D8,0
      Variables:
 B1=1.34021292
 B2=1.09086996
 B3=1.08511419
 B4=1.08667561
 B5=1.50114157
 B6=1.09452236
 B7=1.10221701
 B8=1.47162007
 B9=1.01627085
 B10=1.01618726
 A1=119.42247925
 A2=121.44714806
 A3=121.07929199
 A4=124.21529745
 A5=109.24150071
 A6=108.67556777
 A7=110.21403878
 A8=109.69089471
 A9=109.93396467
 D1=-0.0675607
 D2=179.75097017
 D3=179.2690471
 D4=3.11659472
 D5=-113.8914931
 D6=121.81298945
 D7=59.96633896
 D8=176.79515358



 








[1] I.Botskor, H.D.Rudolph, and G.Roussy, J.Mol.Spect. 53,15(1974).

[2] I.Botskor, H.D.Rudolph, and G.Roussy, J.Mol.Spect. 52,457(1974).

 


















Allylamine, trans







 








 








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Molecules/Nitrogen




 








 













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Last Modified 22 Jan 2016