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 ( 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



 








 








Table of Contents




 








 













MCCCN.html






Last Modified 8 Aug 2019