C4H10BN







 




 




 





















Boron and Nitrogen


Nuclear Quadrupole Coupling Constants

in 1,2-BN Cyclohexene

 








 

 





Calculation of boron and nitrogen nqcc's in 1,2-BN cyclohexene was made here on molecular structures given by B3P86/6-311G(3d,3p) and mPW1PW91/6-311G(3d,3p) optimization.  These are compared with the experimental nqcc's of Kukolich et al. [1] in Tables 1 - 3.  Structure parameters are given in Table 4, rotational constants in Table 5.

 








In Tables 1 - 3, 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.  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 B1LYP/6-31G(df,p) model for calculation of the boron efg's/nqcc's, and of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen efg's/nqcc's.

 








 








   







Table 1.  11B nqcc's in 1,2-BN Cyclohexene (MHz).  Calculation was made on the (1) B3P86/6-311G(3d,3p) and (2) mPW1PW91/6-311G(3d,3p) optimized structures.
   









Calc. (1)
Calc. (2)
Expt. [1]
   







Xaa -
 1.815
 -
 1.819
 -
 1.7989(52) *

Xbb -
 1.833
 -
 1.828
 -
 1.8145(64) *

Xcc
3.648
3.647
3.6135(64) *

Xab
0.362
0.359



Xac
0.225
0.224



Xbc
0.456
0.455



 







RMS
0.024 (1.0 %)
0.024 (0.99 %)



RSD
0.046 (2.1 %)
 0.046 (2.1 %)


 







Xxx -
 1.506
 -
 1.509



Xyy -
 2.191
 -
 2.187



Xzz
3.697
3.696



ETA
0.185
0.184



Øc,z *
5.56
5.55



 








 








* Calculated here from experimental 1.5 Xaa =  -2.6984(78), and 0.25(Xbb - Xcc) = -1.3570(29) MHz.

 


















   







Table 2.  14N nqcc's in 1,2-BN Cyclohexene (MHz).  Calculation was made on the (1) B3P86/6-311G(3d,3p) and (2) mPW1PW91/6-311G(3d,3p) optimized structures.
   









Calc. (1)
Calc. (2)
Expt. [1]
   







Xaa
0.430
0.432
0.3687(41) *

Xbb
2.140
2.130
2.1295(36) *

Xcc -
 2.570
 -
 2.562
 -
 2.4981(36) *

Xab -
 0.921
 -
 0.923



Xac -
 0.192
 -
 0.191



Xbc -
 0.273
 -
 0.273



 







RMS
0.055 (3.3 %)
0.052 (3.1 %)



RSD
0.030 (1.3 %) 0.030 (1.3 %)


 







Xxx
0.059
0.058



Xyy
2.548
2.541



Xzz -
 2.607
 -
 2.599



ETA
0.955
0.956



Øc,z *
6.46
6.48



 








 








* Calculated here from experimental 1.5 Xaa =  0.5530(62), and 0.25(Xbb - Xcc) = 1.1569(15) MHz.





















   







Table 3. 10B and 14N nqcc's in 1,2-BN Cyclohexene (MHz).  Calculation was made on the (1) B3P86/6-311G(3d,3p) and (2) mPW1PW91/6-311G(3d,3p) optimized structures.
   









Calc. (1)
Calc. (2)
Expt. [1]
   







Xaa(10B) -
 3.764
 -
 3.771
 -
 3.7479(61) *

Xbb -
 3.799
 -
 3.790
 -
 3.7323(80) *

Xcc
7.563
7.561
7.4801(80) *

Xab
0.751
0.745



Xac
0.465
0.465



Xbc
0.960
0.957



 







RMS
0.062 (1.2 %)
0.059 (1.2 %)



RSD
0.102 (2.1 %)
 0.102 (2.1 %)


 







Xaa(14N)
0.430
0.432
0.3689(41)

Xbb
2.139
2.130
2.1356(47)

Xcc
2.570
2.562
 -
 2.5044(47)

Xac -
 0.921
 -
 0.923



Xac -
 0.191
 -
 0.191



Xbc -
 0.279
 -
 0.273



 







RMS
0.052 (3.1 %)
0.049 (3.0 %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)



 


















* Calculated here from experimental 1.5 Xaa =  -5.6218(92), and 0.25(Xbb - Xcc) = -2.8031(37) MHz.

** Calculated here from experimental 1.5 Xaa =  0.5533(61), and 0.25(Xbb - Xcc) = 1.1600(21) MHz.










 
 


Table 4.  1,2-BN Cyclohexene.  B3P86/6-311G(3d,3p) and mPW1PW91/6-311G(3d,3p) optimized structure parameters (Å and degrees).
 








 C
 N,1,B1
 B,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,2,B7,1,A6,6,D5,0
 H,1,B8,6,A7,5,D6,0
 H,1,B9,6,A8,5,D7,0
 H,4,B10,3,A9,2,D8,0
 H,4,B11,3,A10,2,D9,0
 H,5,B12,4,A11,3,D10,0
 H,5,B13,4,A12,3,D11,0
 H,6,B14,1,A13,2,D12,0
 H,6,B15,1,A14,2,D13,0













      B3P86  mPW1PW91



 B1=1.45746807
 B2=1.38991229
 B3=1.57263296
 B4=1.53154813
 B5=1.52089525
 B6=1.1969387
 B7=1.00664554
 B8=1.09659257
 B9=1.09301348
 B10=1.09810628
 B11=1.09394156
 B12=1.09263381
 B13=1.09490643
 B14=1.09465196
 B15=1.09220425
 A1=125.53521235
 A2=119.44596427
 A3=112.7732927
 A4=111.18100946
 A5=117.60516906
 A6=114.48668881
 A7=109.67158985
 A8=109.83589261
 A9=107.63332758
 A10=110.39076262
 A11=111.43668183
 A12=109.55180127
 A13=108.97171585
 A14=108.77587947
 D1=-0.1087645
 D2=-10.73745226
 D3=-19.47426504
 D4=179.21051978
 D5=161.84447827
 D6=-71.70697091
 D7=171.24347487
 D8=110.91984323
 D9=-135.67154488
 D10=163.39020313
 D11=-79.37837332
 D12=-70.66971541
 D13=173.08970018
  B1=1.45603822
 B2=1.3896262
 B3=1.573728
 B4=1.53095428
 B5=1.52067652
 B6=1.19799608
 B7=1.00521574
 B8=1.09607653
 B9=1.09258417
 B10=1.09755347
 B11=1.09344045
 B12=1.09220525
 B13=1.0943833
 B14=1.09413921
 B15=1.09173947
 A1=125.52050798
 A2=119.46630962
 A3=112.71327756
 A4=111.19367029
 A5=117.62043957
 A6=114.51918652
 A7=109.66303056
 A8=109.78906243
 A9=107.5871056
 A10=110.36492722
 A11=111.42402155
 A12=109.55452547
 A13=108.95976363
 A14=108.77784728
 D1=-0.08224506
 D2=-10.77609553
 D3=-19.4890763
 D4=179.23922046
 D5=161.8603941
 D6=-71.70086148
 D7=171.28710108
 D8=110.84591425
 D9=-135.68757992
 D10=163.39010335
 D11=-79.35496238
 D12=-70.61744935
 D13=173.12631621







 








 



Table 3.  1,2-11B14N Cyclohexene.  Rotational Constants (MHz).  Calc = B3P86/6-311G(3d,3p) and mPW1PW91/6-311G(3d,3p) optimization.
 




  Calc /B3P86
 Calc /mPW1PW91
    Expt. [1]






A      4739.
         4744.
 4702.0578(17)

B      4395.
         4395.
 4360.3340(10)

C      2508.
         2509.
 2494.4070(10)


 








 








[1] S.G.Kukolich, M.Sun, A.D.Daly, W.Luo, L.N.Zakharov, S.-Y.Liu, Chem.Phys.Lett. 639,88(2015).

 








 








BH3NH3
 (CH3)3N-BF3 (CH3)3N-BH3 (CH3)3N-B(CH3)3

BH2NH2 BF2NH2 1,2-Dihydro-1,2-Azaborine






 








 








Table of Contents




Molecules/Nitrogen




Molecules/Boron




 













BNCyclohexene.html






Last Modified 22 March 2016