CCCN-





 






Nitrogen


Nuclear Quadrupole Coupling Constants


in Cyanoethynyl Anion


 








 

 
 




Calculation of eQq for 14N in CCCN- was made on a structure derived by MP2/aug-cc-pVTZ optimization with approximate equilibrium ~re CC, C-C, and CN bond lengths.  Comparison with experimental eQq [1,2] is given in Table 1.  Structure parameters are shown in Table 2.
 

 








   







Table 1. Nitrogen nqcc's in CCCN- (MHz).
 




Calc.
Expt. [1,2]
   





14N eQq - 3.242 - 3.2483(72)  [1]
- 3.248(5)  [2]
 


 







   

Table 2.  Cyanoethynyl Anion.  Structure parameters (Å).
 
CC 1.2423
C-C 1.3690
CN 1.1674

 

 







[1] T.Amano, J.Mol.Spectrosc. 259,16(2010).
[2] M.C.McCarthy and P.Thaddeus, J.Chem.Phys. 129,054314(2008)
 
 

CN Anion HCCCN CCCN Radical
 

 








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Molecules/Nitrogen
 

 













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Last Modified 30 Oct 2009