CH3C≡CBr



















 









Bromine


Nuclear Quadrupole Coupling Constants


in Bromomethylacetylene



 
(1-Bromopropyne)




 


 





  








Calculation of Br nqcc's in CH3C≡CBr was made on an ropt molecular structures given by MP2/6-311+G(3df,3pd) and MP2/aug-cc-pVTZ optimizations.  Calculated and experimental [1] nqcc's are compared in Table 1.  Structure parameters are given in Table 2.  

 








 








   








Table 1.  Bromine nqcc's in CH3C≡CBr (MHz).  Calc (1) was made on  MP2/6-311+G(3df,3pd) optimized structure, Calc (2) on MP2/aug-cc-pVTZ .

 









Calc (1)

Calc (2)

Expt [1]

   








eQq(79Br)
648.72

643.80

    647


 








eQq(81Br)
541.99

537.88

    539


 








 








 




Table 2.  CH3C≡CBr Molecular structure parameters ( and degrees).









MP2/
MP2/




6-311+G(3df,3pd) aug-cc-pVTZ









CBr 1.79081.7847


C≡C 1.21601.2167


C-C 1.45761.4570


CH 1.08851.0890


CCH
110.69 110.67


HCH
108.23
108.24


 








 








[1] J.Sheridan and W.Gordy, J.Chem.Phys. 20(4),735(1952).

 








 








CH3C≡CCl CH3C≡CI HC≡CBr
FC≡CBr

 








 








Table of Contents




Molecules/Bromine




 








 













CH3CCBr.html






Last Modified 18 Jan 2017