(CH3)2C(H)NH2
























 






Nitrogen


Nuclear Quadrupole Coupling Constants


in Isopropylamine


 








 








Calculation of the 14N nqcc's in isopropyl-NH2 and -ND2 was made here on ropt structures given by MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ optimization.











Calculated and experimental nqcc's [1] are compared in Tables 1 - 2.  Structure parameters are given in Table 3, rotational constants in Table 4. In Tables 1 -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 measn square difference between calculated and experimental diagonal nqcc's.  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.











 








 








Table 1.  14N nqcc's in Isopropyl-NH2 (MHz).  Calculation was made on the (1) MP2/aug-cc-pVDZ and (2) MP2/aug-cc-pVTZ ropt structures.
 










Calc (1)
Calc (2)
Expt. [1]
 








Xaa
1.999
2.018
1.789(2)

Xbb
2.578
2.569
2.566(4)

Xcc -
 4.577
 -
 4.587
 -
 4.355(4)

|Xbc|
0.435
0.469












RMS
0.176 (6.1 %)
0.188 (6.5 %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)












Xxx
2.605
2.600



Xyy
1.999
2.018



Xzz -
 4.603
 -
 4.618



ETA -
 0.132
 -
 0.126



Øz,c
3.47
3.73













 








 








 








Table 2.  14N nqcc's in Isopropyl-ND2 (MHz).  Calculation was made on the (1) MP2/aug-cc-pVDZ and (2) MP2/aug-cc-pVTZ ropt structures.
 










Calc (1)
Calc (2)
Expt. [1]
 








Xaa
2.567
2.558
2.563(5)

Xbb
1.999
2.018
1.850(7)

Xcc -
 4.566
 -
 4.576
 -
 4.413(7)

|Xac|
0.521
0.550












RMS
0.123 (4.2 %)
0.135 (4.6 %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)












Xxx
2.605
2.600



Xyy
1.999
2.018



Xzz -
 4.603
 -
 4.618



ETA -
 0.132
 -
 0.126



Øz,c
4.15
4.38













 







 
 

Table 3.  Isopropylamine: MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ ropt structure parameters (Å and degrees).






 C
 C,1,B1
 H,1,B2,2,A1
 H,1,B3,2,A2,3,D1,0
 H,1,B4,2,A3,3,D2,0
 C,2,B5,1,A4,3,D3,0
 H,2,B6,1,A5,6,D4,0
 H,6,B7,2,A6,1,D5,0
 H,6,B8,2,A7,1,D6,0
 H,6,B9,2,A8,1,D7,0
 N,2,B10,1,A9,6,D8,0
 H,11,B11,2,A10,1,D9,0
 H,11,B12,2,A11,1,D10,0


  aug-cc-pVDZ   aug-cc-pVTZ




 B1=1.52899126
 B2=1.10275494
 B3=1.10177236
 B4=1.10173987
 B5=1.52899126
 B6=1.10993146
 B7=1.10275494
 B8=1.10173987
 B9=1.10177236
 B10=1.4756914
 B11=1.02168445
 B12=1.02168445
 A1=111.04758362
 A2=109.75632427
 A3=110.7785287
 A4=111.27722882
 A5=108.3182296
 A6=111.04758362
 A7=110.7785287
 A8=109.75632427
 A9=108.37019636
 A10=110.12883353
 A11=110.12883353
 D1=119.6383508
 D2=-119.90758292
 D3=-179.29574219
 D4=-118.96120407
 D5=179.29574219
 D6=-60.79667489
 D7=59.65739139
 D8=119.05766799
 D9=61.2332996
 D10=177.89123452
  B1=1.51927321
 B2=1.09113044
 B3=1.09017195
 B4=1.0899314
 B5=1.51927321
 B6=1.09830904
 B7=1.09113044
 B8=1.0899314
 B9=1.09017195
 B10=1.46639852
 B11=1.01419573
 B12=1.01419573
 A1=111.03684156
 A2=109.66327716
 A3=110.79694653
 A4=111.16145245
 A5=108.32231279
 A6=111.03684156
 A7=110.79694653
 A8=109.66327716
 A9=108.44917943
 A10=110.38704369
 A11=110.38704369
 D1=119.58054683
 D2=-120.0764514
 D3=-179.21333594
 D4=-118.90012047
 D5=179.21333594
 D6=-60.71021267
 D7=59.63278911
 D8=119.13524043
 D9=60.77613428
 D10=178.39539191



 













Table 4. Isopropylamine:  MP2/aug-cc-pVDZ, MP2/aug-cc-pVTZ, and Experimental Rotational Constants (MHz).







pVDZ pVTZ   Expt [1]





NH2 A
  8304.
  8408.
 8831.921(21)

B
  7940.
  8062.
 7977.320(21)

C
  4649.
  4710.
 4657.170(76)





ND2 A
  7770.
  7889.
 7806.170(11)

B
  7458.
  7551.
 7490.594(11)

C
  4323.
  4379.
 4331.793(38)



 








 








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

 








 








CF3CH2NH2




 








 








Table of Contents




Molecules/Nitrogen




 








 













CH32CHNH2.html






Last Modified 10 Feb 2016