BF2OH

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Boron


Nuclear Quadrupole Coupling Constants


in Hydroxydifluoroborane


 








 








 


 





Calculation of the boron nqcc's in hydroxydifluoroborane was made on the partial substitution molecular structure of Takeo and Curl [2], on the equilibrium structure of Breidung et al. [3], and on the semi-experimental equilibrium structure of Vogt et al. [3]. These are compared in Table 1 with the experimental nqcc's of Vormann and Dreizler [1].  Structure parameters are compared in Table 2.

 








In Tables 1 and 2, the subscripts a,b,c refer to the principal axes of the inertia tensor.   Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the c-axis.  (degrees) is the angle between its subscripted parameters.

 








RMS is the root measn square difference between calculated and experimental diagonal nqcc.  RSD is the residual standard deviation of the calibration of the computional model for calculation of the nqcc's.

 









 










 





Table 1.  11B nqcc's in BF2OH (MHz).  Calculation was made on the partial rs [2], re [3] and reSE [4] structures.

 






Calc/rs Calc/re Calc/reSE Expt [1]

 





Xaa -1.408 -1.390 -1.382
-1.477(5)

Xbb -1.192 -1.211 -1.217
-1.195(6)

Xcc  2.600  2.601  2.599
 2.672(6)

|Xab|
 0.442  0.441  0.451
 0.479(34)







RMS
 0.058 (3.3 %)  0.066 (3.7 %)  0.070 (3.9 %)


RSD
 0.046 (2.1 %)  0.046 (2.1 %)  0.046 (2.1 %)







Xxx -0.845 -0.850 -0.842
-0.837(50)

Xyy  2.600  2.601  2.599
 2.672(6)

Xzz -1.755 -1.751 -1.758
-1.835(50)

z,a  38.12  39.26  39.82


a,BO  49.22  51.33  51.74


z,BO  11.09
 12.06  11.92


 






 







 
 



Table 2. Molecular structure parameters ( and degrees).







rs [2]re [3] reSE [4]






BO 1.341.3448 1.3426(3)

OH 0.940.9574 0.9581(6)

BFc 1.32 (assumed)1.3229 1.3239(2)

BFt 1.32 (assumed)1.3129 1.3139(2)

BOH 114.1113.14 113.09(4)

FcBO 122.8122.25 122.32(2)

FBF 118118.36 118.22(3)



 








 








[1] K.Vormann and H.Dreizler, Z.Naturforsch. 44a,1191(1989).

[2] H.Takeo and R.F.Curl, J.Chem.Phys. 56,4314(1972).

[3] J.Breidung, J.Demaison, J.-F.D'Eu, L.Marguls, D.Collet, E.B.Mkadmi, A.Perrin, and W.Thiel, J.Mol.Spectrosc. 228,7(2004).

[4] N.Vogt, J.Demaison, H.D.Rudolph, A.Perrin, PCCP 17,30440(2015).


 








 








BHF(OH) BH(OH)2 BH2OH


 








 








Table of Contents




Molecules/Boron




 








 













BF2OH.html






Last Modified 31 Dec 2017