C6H4-NC3H7







 




 




 





















Nitrogen


Nuclear Quadrupole Coupling Constants

in 1,2,3,4-Tetrahydroquinoline

 








 

 





Calculation of the nitrogen nqcc's in 1,2,3,4-tetrahydroquinoline was made here on molecular structures given by B3P86/6-31G(d,p), B3P86/6-31G(2d,2p), and B3P86/6-31G(3d,3p) optimization.  These are compared with the experimental nqcc's of Luková 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 1,2,3,4-Tetrahydroquinoline (MHz).  Calculation was made on the  B3P86/6-31G(d,p), B3P86/6-31G(2d,2p), and B3P86/6-31G(3d,3p) optimized structure optimized structures.
   











Calc. (d,p)
Calc. (2d,2p)
Calc. (3d,3p)
Expt. [1]
   









Xaa
2.532
2.501
2.499
2.5487(19)

Xbb
2.333
2.292
2.310
2.2225(31)

Xcc - 4.864 - 4.793 -
 4.809
 - 4.7712(31)

Xab
0.062
0.069
0.064



Xac
1.041
1.063
1.087



Xbc -
 0.553
 -
 0.615
 -
 0.559



 









RMS
0.084 (2.6 %)
0.050 (1.6 %)
0.062 (2.0 %)



RSD
0.030 (1.3 %) 0.030 (1.3 %)
 0.030 (1.3 %)



 









Xxx
2.374
2.343
2.352



Xyy
2.676
2.654
2.658



Xzz - 5.050 - 4.997 -
 5.010



ETA
0.0600
0.0621
0.0610



 










 

















 
 


Table 2.  1,2,3,4-Tetrahydroquinoline.  B3P86/6-31G(d,p), B3P86/6-31G(2d,2p), and B3P86/6-31G(3d,3p) optimized structure parameters (Ĺ and degrees).
 








 N
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,5,B5,4,A4,3,D3,0
 C,6,B6,5,A5,4,D4,0
 C,7,B7,6,A6,5,D5,0
 C,1,B8,2,A7,3,D6,0
 C,5,B9,4,A8,3,D7,0
 H,1,B10,9,A9,8,D8,0
 H,2,B11,1,A10,9,D9,0
 H,2,B12,1,A11,9,D10,0
 H,3,B13,2,A12,1,D11,0
 H,3,B14,2,A13,1,D12,0
 H,4,B15,3,A14,2,D13,0
 H,4,B16,3,A15,2,D14,0
 H,5,B17,4,A16,3,D15,0
 H,6,B18,5,A17,4,D16,0
 H,7,B19,6,A18,5,D17,0
 H,8,B20,7,A19,6,D18,0
















  B3P86/6-31G(d,p)
 B3P86/6-31G(2d,2p) B3P86/6-31G(3d,3p)




   B1=1.44783052
   B2=1.52278694
   B3=1.52716238
   B4=2.53056110
   B5=1.39101828
   B6=1.39332496
   B7=1.38715942
   B8=1.38842623
   B9=1.39364535
   B10=1.00895643
   B11=1.10427899
   B12=1.09482597
   B13=1.09445232
   B14=1.09564335
   B15=1.09585362
   B16=1.09917893
   B17=1.08800448
   B18=1.08500321
   B19=1.08612356
   B20=1.08765056
   A1=109.08551413
   A2=109.90099921
   A3=137.89695435
   A4=152.74810366
   A5=118.87247150
   A6=120.29683824
   A7=119.71442780
   A8=30.73010803
   A9=114.58688342
   A10=112.29006975
   A11=108.37701771
   A12=109.96949744
   A13=108.57562758
   A14=110.32671956
   A15=109.07435208
   A16=87.57506992
   A17=120.44210852
   A18=120.29303113
   A19=120.12958905
   D1=60.04365675
   D2=-61.24670781
   D3=29.88300407
   D4=-1.94009911
   D5=-0.10274988
   D6=-45.46767693
   D7=27.36096677
   D8=-21.45774934
   D9=75.71397721
   D10=-165.96631376
   D11=-177.90221824
   D12=-60.41170293
   D13=-170.38462544
   D14=73.60485830
   D15=-151.68257954
   D16=178.26822131
   D17=-179.94985518
   D18=-179.31916842
  B1=1.44709626
 B2=1.5215928
 B3=1.52596526
 B4=2.52643577
 B5=1.38880188
 B6=1.39139875
 B7=1.38508633
 B8=1.3886261
 B9=1.39182906
 B10=1.00787496
 B11=1.1026871
 B12=1.09340486
 B13=1.09291441
 B14=1.09442814
 B15=1.09440459
 B16=1.09779681
 B17=1.08644149
 B18=1.0833787
 B19=1.0844921
 B20=1.08612543
 A1=109.0293909
 A2=109.86207661
 A3=138.08130934
 A4=152.78589737
 A5=118.88730683
 A6=120.24455371
 A7=119.23431658
 A8=30.79243579
 A9=114.02090127
 A10=112.28622289
 A11=108.33830627
 A12=110.0023299
 A13=108.58212469
 A14=110.4323571
 A15=109.14188623
 A16=87.52165034
 A17=120.43420294
 A18=120.29960302
 A19=120.14760925
 D1=60.44198978
 D2=-60.47278365
 D3=29.32513422
 D4=-1.96539268
 D5=-0.1850102
 D6=-46.58843181
 D7=26.67063473
 D8=-23.03103357
 D9=74.6499294
 D10=-167.09228963
 D11=-177.45294145
 D12=-60.00714844
 D13=-169.96149487
 D14=74.01437789
 D15=-152.32813692
 D16=178.18594282
 D17=179.99936381
 D18=-179.33981149
  B1=1.44872377
 B2=1.52070659
 B3=1.52587959
 B4=2.52694798
 B5=1.38834138
 B6=1.39161953
 B7=1.3846497
 B8=1.39004312
 B9=1.39262181
 B10=1.00860775
 B11=1.10285188
 B12=1.09360559
 B13=1.09356175
 B14=1.09495341
 B15=1.09458849
 B16=1.09790853
 B17=1.0871009
 B18=1.08416238
 B19=1.08520866
 B20=1.08686088
 A1=109.01550738
 A2=109.98592961
 A3=138.29127278
 A4=152.80808176
 A5=118.91612166
 A6=120.24394365
 A7=119.11148736
 A8=30.81927918
 A9=114.06195679
 A10=112.16128684
 A11=108.30176454
 A12=109.9561398
 A13=108.66139885
 A14=110.34581878
 A15=109.23283865
 A16=87.52488517
 A17=120.44256128
 A18=120.25656197
 A19=120.1275703
 D1=60.38563668
 D2=-59.64171734
 D3=28.25200571
 D4=-1.67231629
 D5=-0.17782041
 D6=-46.96034524
 D7=26.04590573
 D8=-22.50153883
 D9=74.24373018
 D10=-167.46348426
 D11=-177.54370838
 D12=-60.20144424
 D13=-169.22260962
 D14=74.67864777
 D15=-153.10291808
 D16=178.46214901
 D17=-179.9791946
 D18=-179.33456191







 



Table 3.  1,2,3,4-Tetrahydroquinoline.  Rotational Constants (MHz).  Calc = B3P86/6-31G(d,p), B3P86/6-31G(2d,2p), and B3P86/6-31G(3d,3p) optimization.
 




Calc (d,p)
 Calc (2d,2p)
 Calc (3d,3p)
     Expt. [1]





A
     2859.
     2865.
     2864.
 2841.80193(41)
B
     1156.
     1160.
     1159.
 1154.463003(54)
C
       847.
       850.
       849.
   845.705804(37)


 








 








[1] K.Luková, R.Nesvadba, T.Uhliková, D.Obenchain, D.Wachsmuth,J.-U.Grabow, and Š.Urban, PCCP  20,14664(2018).

 








 








Quinoline
 Benzoquinoline



 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 30 April 2018