C5H7Cl





 









Chlorine


Nuclear Quadrupole Coupling Constants

in 1-Chlorobicyclo[1.1.1.]pentane


 











 





 








The 35Cl nqcc in 1-chlorobicyclo[1.1.1.]pentane (C5H7Cl) was determined by Cox and Harmony  [1], who also derived a heavy atom molecular structure, rexpt.  Calculation of the Cl nqcc was made on this structure, and on a structure given by MP2/aug-cc-pVTZ(G03) optimization with empirically corrected ~re C-C and C-Cl bond lengths.

 
Calculated nqcc's are compared with the experimental value in Table 1.  Structure parameters are compared in Table 2.
 
   









   







Table 1.  Chlorine nqcc's in 1-Chlorobicyclo[1.1.1.]pentane (MHz).
   






Calc. [a] rexpt, CCl = 1.761(12) Å
Calc. [b] ~re, CCl = 1.7581 Å.

 




   


Calc.
Expt. [1]

   







35Cl Xzz - 68.20  [a] - 66.63(15)


-
67.78  [b]

   







37Cl Xzz - 53.75  [a]


-
53.42  [b]

   







   









The difference between calculated [a] and experimental 35Cl nqcc's is 1.57 MHz (2.4 %).

The difference between calculated [b] and experimental 35Cl nqcc's is 1.15 MHz (1.7 %). 
 
 
Table 2.  1-Chlorobicyclo[1.1.1.]pentane.  Heavy atom structure parameters (Å and degrees).  Complete structures are given here in Z-matrix format.
 
  rexpt   ~re
ClC(2) 1.761(12) 1.7581
C(2)C(3) 1.536(7) 1.5377
C(3)C(6) 1.556(7) 1.5493
C(2)C(3)C(6) 73.47(50) 72.96
 
For the ~re structure, the rotational constant Be is 2177.76 MHz, whereas the experimental Bo of 2161.226(3) MHz [1].
 

 


[1] K.W.Cox and M.D.Harmony, J.Mol.Spectrosc. 36,34(1970).

 








 







1-Chloroadamantane t-Butyl Chloride
 

 








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Last Modified 4 Nov 2009