CF3CH2NH2































 








Nitrogen


Nuclear Quadrupole Coupling Constants


in 2,2,2-Trifluoroethylamine


 








 








 








Calculation of the nitrogen nqcc tensors in 2,2,2-trifluoroethylamine (CF3CH2NH2 and CF3CH2ND2) was made here on structures obtained by MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ optimization.  These are compared with the experimental nqcc's in Tables 1 and 2. Molecular structure parameters are given in Table 3.


 








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.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.  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 nqcc's.

 








 








   








Table 1. 14N nqcc's in CF3CH2NH2 (MHz).  Calculation was made on  MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ optimized structures.
   










Calc /VDZ
Calc /VTZ

Expt. [1]
   








Xaa -
1.516
- 1.527 - 1.375(3)

Xbb -
0.241
- 0.264 - 0.261(3)

Xcc
1.757

1.791
1.636(3)

|Xab|
3.868

3.872



 







RMS
0.108 (9.9 %)

0.126 (11.5 %)




RSD
0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx
3.042

3.027



Xyy
1.757

1.791



Xzz -
4.799
- 4.818



ETA -
0.268
- 0.256



Øz,a
40.32

40.36



 








 








 








   








Table 2. 14N nqcc's in CF3CH2ND2 (MHz).  Calculation was made on  MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ optimized structures.
   










Calc /VDZ
Calc /VTZ

Expt. [1]
   








Xaa -
1.311
- 1.322
- 1.232(4)

Xbb -
0.446
- 0.469
- 0.427(7)

Xcc
1.757

1.791

1.659(7)

|Xab|
3.897

3.899




 







RMS
0.073 (6.6 %)

0.096 (8.7 %)




RSD
0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx
3.042

3.027




Xyy
1.757

1.791




Xzz -
4.799
- 4.818




ETA -
0.268
- 0.256




Øz,a
41.83

41.88




 








 








 









 
Table 3.  CF3CH2NH2 MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ optimized molecular structrue parameters (Å and degrees).




 C
 C,1,B1
 F,1,B2,2,A1
 F,1,B3,2,A2,3,D1,0
 F,1,B4,2,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 H,2,B6,1,A5,3,D4,0
 N,2,B7,1,A6,3,D5,0
 H,8,B8,2,A7,1,D6,0
 H,8,B9,2,A8,1,D7,0


 

MP2/aug-cc-pVDZ
 MP2/aug-cc-pVTZ




 B1=1.51844594
 B2=1.36259516
 B3=1.3599202
 B4=1.36259516
 B5=1.10011385
 B6=1.10011385
 B7=1.45601872
 B8=1.01992586
 B9=1.01992586
 A1=111.80893848
 A2=111.6438165
 A3=111.80893848
 A4=107.0654602
 A5=107.0654602
 A6=114.68200269
 A7=110.40209238
 A8=110.40209238
 D1=120.16744748
 D2=-119.66510503
 D3=-178.01264957
 D4=-62.3222454
 D5=59.83255252
 D6=59.03012657
 D7=-59.03012657
 B1=1.51250425
 B2=1.34577761
 B3=1.34284306
 B4=1.34577761
 B5=1.08877844
 B6=1.08877844
 B7=1.44708201
 B8=1.01217019
 B9=1.01217019
 A1=111.69540414
 A2=111.33076503
 A3=111.69540414
 A4=107.05049657
 A5=107.05049657
 A6=114.741147
 A7=110.71328562
 A8=110.71328562
 D1=120.11874738
 D2=-119.76250524
 D3=-177.88776459
 D4=-62.34973018
 D5=59.88125262
 D6=59.51944012
 D7=-59.51944012

 



 








 








[1] Ch.Keussen and H.Dreizler, Z.Naturforsch. 46a, 527(1991).


 









 








CH3NH2
CH3CH2NH2





 








 








Table of Contents




Molecules/Nitrogen




 








 













CF3CH2NH2.html






Last Modified 30 Dec 2015