C8H8BN



















 




 








Nitrogen

Nuclear Quadrupole Coupling Constants

in 4a,8a-Azaboranaphthalene

 








 








 








14N and 11B nqcc's in 4a,8a-azaboranaphthalene were determined by Pejlovas et al. [1],  which authors derived also a "best-fit" structure.  Calculation of the 14N and 11B nqcc tensors was made here on this best-fit molecular structure.  Calculated and experimental nqcc's are compared in Tables 1 and 2.  Structure parameters in Z-matrix formatb are given in Table 3.

 








Calculation of the 14N efg's/nqcc's was made with the B3PW91/6-311+G(df,pd) and B3PW91/6-311+G(d,p) models, and 11B with the B1LYP/6-31G(df,p) model.

 








In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor.  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 model for calculation of nitrogen efg's/nqcc's.

 








 








   







Table 1.  14N nqcc's in 4a,8a-Azaboranaphthalene (MHz).  Calculation was made on the best-fit molecular structure with (1) B3PW91/6-311+G(df,pd) and (2) B3PW91/6-311+G(d,p) models.
   









Calc (1)
Calc (2)
Expt. [1] *
   







Xaa
1.601
1.673
1.7187(41)

Xbb -
 1.143
 -
 1.075
 -
 1.0964(40)

Xcc -
 0.459
 -
 0.598
 - 0.6224(40)

 







RMS
0.119 (10. %)
0.032 (2.8 %)


RSD
0.030 (1.3 %)
0.086 (3.8 %)


 








 








* Calculated here from experimental 1.5Xaa = 2.5781(61) and 0.25(Xbb - Xcc) = -0.1185(17) MHz.

 








 







   






Table 2.  11B nqcc's in 4a,8a-Azaboranaphthalene (MHz).  Calculation was made on the best-fit molecular structure with B1LYP/6-31G(df,p) model.
   









Calc.
Expt. [1] *
   






11B Xaa -
 2.339
 -
 2.6147(50)


Xbb -
 0.349
 -
 0.5064(54)


Xcc
2.688
3.1212(54)

 







RMS
0.310 (15. %)



RSD
0.046 (2.1 %)


 







 








* Calculated here from experimental 1.5Xaa = -3.9221(75) and 0.25(Xbb - Xcc) = -0.9069(24) MHz.

 














Table 3.  4a,8a-Azaboranaphthalene.  Best-fit structure parameters (Å and degrees).  Z-matrix derived from a,b,c coordinates given in Ref. [1].
 













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





 B1=1.35266747
 B2=2.44413541
 B3=1.38374647
 B4=2.40600019
 B5=2.70800020
 B6=1.38374647
 B7=1.35266747
 B8=1.08103893
 B9=1.08059482
 B10=1.08103893
 B11=1.08388799
 B12=1.08450227
 B13=1.08388799
 B14=1.08450227
 B15=1.08059482
 B16=1.51070061
 B17=1.39133400
 A1=92.42016976
 A2=30.50071102
 A3=152.24145946
 A4=115.33837078
 A5=145.83908180
 A6=152.24145946
 A7=85.70291874
 A8=118.06609536
 A9=122.05562179
 A10=148.19884856
 A11=122.13407595
 A12=96.46278066
 A13=122.13407595
 A14=118.06609536
 A15=89.01077850
 A16=122.08284225
 D1=180.00000000
 D2=0.00000000
 D3=0.00000000
 D4=0.00000000
 D5=0.00000000
 D6=180.00000000
 D7=180.00000000
 D8=180.00000000
 D9=180.00000000
 D10=-180.00000000
 D11=180.00000000
 D12=180.00000000
 D13=-180.00000000
 D14=0.00000000
 D15=0.00000000






 








 








[1] A.M.Pejlovas, A.M.Daly, A.J.Ashe III, and S.G.Kukolich, J.Chem.Phys. 144,114303(2016).

 








 








1,2-Dihydro-1,2-Azaborine
 BH3NH3
 Trimethylamine Borane

BH2NH2
 BF2NH2Thymine N-Vinylformamide

 








 








Table of Contents




Molecules/Nitrogen




Molecules/Boron




 













BNNaphthalene.html






Last Modified 20 March 2016