3-Bromofurane





 









Bromine


Nuclear Quadrupole Coupling Constants


in 3-Bromofurane


 











 




Calculation of the bromine nqcc's was made on molecular structures obtained by B3PW91/6-31G(2d,2pd) and B3P86/6-31G(3d,3p) optimization.
The calculated bromine nqcc's are compared with the experimental values [1] in Table 1.  Structure parameters are given in Table 2.  Rotational constants are compared with the experimental constants in Table 3

 








In Table 1, 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 residual standard deviation of the B1LYP/TZV(3df,3p) model for calculation of the nqcc's. 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, and Ø (degrees) is the angle between its subscripted parameters.

 










 







Table 1.  79Br nqcc's in 3-Bromofurane (MHz).


 






Calculation made on the



[a] B3PW91/6-31G(2d,2pd) structure.



[b] B3P86/6-31G(3d,3p) structure.


 










Calc. [a]
Calc. [b]
Expt. [1]


 








Xaa 589.89 588.31 589.5(4)


Xbb -
298.46 -
297.76 -
298.6


Xcc - 291.43 - 290.56 - 290.9
|Xab|     5.28     4.03   19.9(65)


 









RMS
0.4 (0.10 %) 0.9 (0.22 %)



RSD
1.58 (0.39 %) 1.58 (0.39 %)


   







Xxx - 298.49 - 297.77
Xyy - 291.43 - 290.56
Xzz 589.92 588.33
ETA - 0.0120 - 0.0123
Øz,a 0.34 0.26
Øa,CBr 0.60 0.55
Øz,CBr 0.26 0.29
 

   








   








   









 
Table 2.  2-Bromofurane.  Structure parameters (Å and degrees).
 
B3P86 B3PW91
 
O(1)C(2) 1.3534 1.3543
C(2)C(3) 1.3573 1.3579
C(3)C(4) 1.4261 1.4285
C(4)C(5) 1.3554 1.3564
C(5)O(1) 1.3558 1.3546
C(2)H(2) 1.0759 1.0756
C(3)Br(3) 1.8540 1.8566
C(4)H(4) 1.0774 1.0769
C(5)H(5) 1.0775 1.0766
C(5)O(1)C(2) 107.27 107.17
O(1)C(2)C(3) 109.63 109.71
C(2)C(3)C(4) 107.02 106.98
C(3)C(4)C(5) 105.32 105.16
C(4)C(5)O(1) 110.76 110.97
O(1)C(2)H(2) 117.11 116.88
O(1)C(5)H(5) 115.87 115.73
C(3)C(4)H(4) 127.25 127.25
C(4)C(3)Br(3) 126.59 126.70



 








 
Table 3.  Rotational Constants (MHz).    2-Bromofurane-79Br.
 
[a] B3PW91/6-31G(2d,2pd) structure,
[b] B3P86/6-31G(3d,3p) structure.
 
Calc. [a] Calc. [b]     Expt. [1]
A 9399.3 9405.6 9297.815(22)
B 1276.9 1279.9 1268.089(1)
C 1124.2 1126.6 1115.64(1)



 








[1] M.Stolze, D.Hübner, and D.H.Sutter, Z.Naturforsch. 36a,886 (1981).

 







Furan 2-Bromofurane
Thiophene 3-Bromothiophene

 








Table of Contents




Molecules/Bromine




 








 













3BrFurane.html






Last Modified 1 April 2004