CH3C≡CI



















 









Iodine


Nuclear Quadrupole Coupling Constants


in Iodomethylacetylene


 
(1-Iodopropyne)



 

 





  








Calculation of the iodine nqcc in CH3C≡CI was made on an ropt molecular structures given by MP2/6-311G(d,p) and MP2/6-311G(3d,3p) optimizations.  Calculated and experimental [1] nqcc's are compared in Table 1.  Structure parameters are given in Table 2.  

 








 








   







Table 1.  Iodine nqcc in CH3C≡CI (MHz).  Calc (1) was made on MP2/6-311G(d,p) optimized structure, Calc (2) on MP2/6-311G(3d,3p).

 









Calc (1)
Calc (2)
Expt [1]
   







eQq(127I) -
 2218.2
 -
 2217.7
 -
 2230

 








 








 




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









MP2/
MP2/



6-311G(d,p) 6-311G(3d,3p)








CI 1.99901.9993


C≡C 1.22251.2188


C-C 1.46221.4594


CH 1.09361.0886


CCH
 110.65 110.71


HCH
 108.27
 108.21


 








 








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

 








 








CH3C≡CCl CH3C≡CBr HC≡CI
 FC≡CI

 








 








Table of Contents




Molecules/Iodine




 








 













CH3CCI.html






Last Modified 18 Jan 2017