Li/Na-CCCN
























 









Lithium, Sodium, Nitrogen


Nuclear Quadrupole Coupling Constants


in Li/Na-Cyanoacetylene


 








 








Lithium, sodium, and nitrogen eQq's were determined in both LiCCCN and NaCCCN by Cabezas et al. [1].  

 








Calculation of the eQq's was made here on structures given by MP2/aug-cc-pVTZ optimization, with corrected approximate equilibrium bond lengths for CC, C-C, and CN.  These eQq's are compared with the experimental values in Tables 1 and 2.  Structure parameters are given in Table 3.

 








 








   






Table 1.  Lithium and Nitrogen eQq in LiCCCN (MHz).
   









Calc.
Expt. [1]
   






7Li eQq
0.3692
0.3603(11)









14N
 eQq
 - 3.997
 -
 3.9695(4)

 







 








 







   






Table 2.  Sodium and Nitrogen eQq in NaCCCN (MHz).
   









Calc.
Expt. [1]
   






23Na eQq -
 7.186 -
 7.0497(7)









14N
 eQq
 - 3.909
 -
 3.8761(5)

 







 








 













Table 3.  M-CCCN Molecular structure parameters (Å and degrees).
 




M =
   Li
   Na






MC
 1.9305
 2.2826

C:::C
 1.2277
 1.2295

C-C
 1.3749
 1.3746

C:::N
 1.1626
 1.1624


 








 








[1] C.Cabezas, C.Barrientos, A.Largo, J.-C.Guillemin, J.Cernicharo, and J.L.Alonso, J.Chem.Phys. 151,054312(2019).

 








 








LiOH
 NaOH
 KOH


 








 








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MCCCN.html






Last Modified 8 Aug 2019