HCCCCNSi





 





 









 









 










Nitrogen


Nuclear Quadrupole Coupling Constants


in Silaisocyanodiacetylene


 








 

 
 





The nitrogen nqcc in HCCCCNSi was measured by Thorwirth et al. [1], which authors also derived a structure by CCSD(T)/cc-pwCVQZ optimization.


 








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

 








 








   







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

 









Calc.
Expt. [1]

 






14N eQq
0.840
0.865(83)

 







 







   












Table 2.  Structure parameters, CCSD(T)/cc-pwCVQZ [1] ().
 



HC 1.0617

CC 1.2120

CC 1.3655

CC 1.2191

CN 1.2970

NSi 1.5705


 








 








[1] S.Thorwirth, R.I.Kaiser, K.N.Crabtree, and M.C.McCarthy, Chem.Commun. 51,11305(2015).


 








 








HCCCCNC HCCNSi
NCNSi



 








 








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Molecules/Nitrogen




 








 













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Last Modified 3 Oct 2017