HCC-N=C=S





































Nitrogen


Nuclear Quadrupole Coupling Constants


in Ethynyl  Isothiocyanate


 








 








 


 





eQq for 14N in ethynyl isothiocyanate was determined by Sun et al. [1], which investigators also derived an reSE molecular structure.  Calculation of eQq was made here on this structure.  This calculated eQq is compared with the experimental value in Table 1.  Structure parameters are given in Table 2.

 








 








   







Table 1.  Nitrogen eQq in ethynyl isothiocyanate (MHz).  Calculation was made on the reSE structure with the B3PW91/6-311+G(df,pd) model.

   










Calc.
Expt [1]

   







14N eQq
2.367

2.360(8)


 







 








 







 
 


Table 2.  Ethynyl Isothiocyanate:  reSE molecular structure parameters () [1].
 



HC
1.0621 (assumed)


CC
1.207(1)


CN
1.304(3)


N=C
1.192(5)


C=S
1.573(3)




 








[1] W.Sun, R.L.Davis, S.Thorwirth, M.E.Harding, and J. van Wijngaarden, J.Chem.Phys. 149,104304(2018).


 








 








HNCO
ClNCO
BrNCO
INCO


HF2SiNCO
CH3SiF2NCO
CH3C(=O)NCO
CH3CH2NCO


(CH3)3CNCO
HCCNCO















 








Table of Contents




Molecules/Nitrogen




 








 













HCCNCS.html






Last Modified 12 Sept 2018