HCCCCNC







 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Isocyanodiacetylene


 








 

 
 





The nitrogen nqcc in HCCCCNC was measured by Botschwina et al. [1], which authors also determined an approximate equilibrium structure by CCSD(T)/cc-pVTZ optimization with bond length correction.

 








Calculation was made here of the nitrogen nqcc on this equilibrium structure.  Calculated and experimental nqcc's are compared in Table 1.  Structure parameters are given in Table 2.

 








 








   







Table 1.  Nitrogen nqcc's in HCCCCNC (MHz).

 









Calc.
Expt. [1]

 






14N Xzz
0.936
0.96(2)

 







 







   












Table 2.  Structure parameters, re [1] ().
 



HC 1.0624

CC 1.2089

CC 1.3673

CC 1.2092

CN 1.3082

NC 1.1815


 








 








[1] P.Botschwina, .Heyl, W.Chen, M.C.McCarthy, J.-U.Grabow, M.J.Travers, and P.Thaddeus, J.Chem.Phys. 109,3108(1998).

 








 








HCCNC CH3NC CF3NC


CNCN HNC CH3CCNC


 








 








Table of Contents




Molecules/Nitrogen




 








 













HCCCCNC.html






Last Modified 2 Nov 2007