NC-CC-N=C=S





































Nitrogen


Nuclear Quadrupole Coupling Constants


in Cyanoethynyl  Isothiocyanate


 








 








 


 





eQq's for 14N in cyanoethynyl isothiocyanate were determined by Sun et al. [1], which investigators also derived an CCSD(T)/cc-pVTZ optimized molecular structure.  Calculation of eQq was made here on this structure.  These calculated eQq are compared with the experimental values in Table 1.  Structure parameters are given in Table 2.

 








 








   







Table 1.  Nitrogen eQq in cyanoethynyl isothiocyanate (MHz).  Calculation was made on the CCSD(T)/cc-pVTZ optimized structure with the B3PW91/6-311+G(df,pd) model.

   










Calc.
Expt [1]

   







14NC eQq -
4.176
-
4.17(10)










C14NC eQq

2.409

2.39(4)


 







 








 







 
 


Table 2.  Cyanoethynyl Isothiocyanate:  CCSD(T)/cc-pVTZ molecular structure parameters ().  These are derived here from the atomic coordinates given in Ref. [1].
 



NC
1.1687


CC
1.3749


CC
1.2180


CN
1.2913


N=C
1.1978


C=S
1.5738




 








[1] W.Sun and J. van Wijngaarden, J.Phys.Chem. A 122(38),7659(2018).

 








 








HNCO
ClNCO
BrNCO
INCO


HF2SiNCO
CH3SiF2NCO
CH3C(=O)NCO
CH3CH2NCO


(CH3)3CNCO
HCCNCO HCCNCS HCCCCNCS












 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 14 Sept 2018