Al-CC-CN



















 









Aluminum and Nitrogen


Nuclear Quadrupole Coupling Constants


in Aluminum Cyanoacetylide


 








 

 





  








   






Table 1. Aluminum and Nitrogen nqcc's in Al-CC-CN (MHz). 

   









Calc.
Expt. [1]
   






27Al Xzz - 38.04 * - 38.5993(8)



- 38.51 **



 






14N Xzz - 4.327 ***
 - 4.2475(6)

 







 








* HF/TZV(2d) model.

** HF/aug-cc-pCVDZ/aug-cc-pVDZ model.

*** B3PW91/6-311+G(df,pd) model.

 








 













Table 2.  Al-CC-CN Molecular structure parameters.  MP2/aug-cc-pVTZ optimization with approximate equilibrium CC and CN (these are given in parentheses).







 Al
 C,1,R1
 C,2,R2,1,180.
 C,3,R3,2,180.,1,0.,0
 N,4,R4,3,180.,1,0.,0







 R1=2.00771998
 R2=1.24076706    (1.2247)
 R3=1.37013556    (1.3748)
 R4=1.17925534    (1.1619)



 








 








[1] C.Cabezas, C.Barrientos, A.Largo. J.-C.Guillemin, J.Cernicharo, I.Peņa, and J.L.Alonso, J.Chem.Phys. 141,104305(2014).

 








 








AlCN AlH AlF AlCl

HCCCN FCCCN CH3CCCN


 








 








Table of Contents




Molecules/Aluminum




Molecules/Nitrogen




 








 













AlCCCN.html






Last Modified 10 Sept 2014