AlNC







 









Aluminum and Nitrogen


Nuclear Quadrupole Coupling Constants


in Aluminum Isocyanide


 








 


 





  








   









Table 1. Aluminum and Nitrogen nqcc's in AlNC (MHz).
   












Calc/ro
Calc/reSE

Expt. [1]
   









27Al Xzz - 35.90 * -
35.72 *
- 35.6268(16)



- 35.66 ** -
35.47 **




 








14N Xzz - 2.188 -
2.137
- 2.1508(19)

 









 








* HF/TZV(2d) model.

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

 


















Molecular Structure, ro [2] and reSE [3] ()    ro
 reSE






AlN
1.849
1.850



 


NC
1.171
1.181



 








 









[1] K.A.Walker and M.C.L.Gerry, Chem.Phys. Lett. 278,9(1997).

[2] J.S.Robinson, A.J.Apponi, and L.M.Ziurys, Chem.Phys.Lett. 278,1 (1997).

[3] L.A.Mck, S.Thorwirth, and J.Gauss, J.Mol.Spectrosc. 311,49(2015).

 








 








AlCN AlH AlF AlCl

GaNC LiNC AlBr


 








 








Table of Contents




Molecules/Aluminum




Molecules/Nitrogen




 








 













AlCN.html






Last Modified 31 Dec 2014