FCCBr







 









Bromine


Nuclear Quadrupole Coupling Constants


in Bromofluoroacetylene


 








 
 
  





Andolfatto, Kleibömer, and Guarnieri [1] measured the bromine nqcc's in FCCBr, and calculated an effective structure as a function of assumed CC bond length.  The nqcc's calculated on these several structures are compared with the experimental values in Table 1.  An equilibrium structure was derived by Breidung et al. [2].  The nqcc's calculated on this structure are compared with the experimental nqcc's in Table 2.

 








 








   






Table 1. Bromine nqcc's in FCCBr (Xzz / MHz).  Calculation was made on the ro structures given below.
   







r(CC)
Calc.
Expt. [1]
   






79Br 1.200
672.6
672.6(3)

  1.203
672.0



  1.206
671.4




1.209
670.8



 






81Br 1.200
561.9
561.9(13)

  1.203
561.4




1.206
560.9




1.209
560.4



 







 








 







  Molecular Structure, ro [1]



 








If CC = 1.200 Å, then FC = 1.2789 Å and CBr = 1.7883 Å.

If CC = 1.203 Å, then FC = 1.2763 Å and CBr = 1.7873 Å.

If CC = 1.206 Å, then FC = 1.2737 Å and CBr = 1.7862 Å.

If CC = 1.209 Å, then FC = 1.2711 Å and CBr = 1.7852 Å.

 








 








   






Table 2. Bromine nqcc's in FCCBr (MHz).  Calculation was made on the re structure given below.
   









Calc.
Expt. [1]
   






79Br Xzz
676.0
672.6(3)

 






81Br Xzz
564.8
561.9(13)

 







 








 








Molecular Structure, re [2]:  FC = 1.277(3), CC = 1.197(3), CBr = 1.793(4) Å.

 








 








[1] M.Andolfatto, B.Kleibömer, and A.Guarnieri, Z.Naturforsch. 37a, 1449(1982).

[2] J.Breidung, H.Bürger, D.McNaughton, M.Senzlober, and W.Thiel, Spectrochim. Acta A, 55,695(1999).

 








 








HCCH HCCF HCCBr HCCCH3

HCCCl HCCCN HCCNC HCCCF3

FCCCl HCCI





 








 








Table of Contents




Molecules/Bromine




 













FCCBr.html






Last Modified 23 Nov 2008