H-CC-CC-N=C=S





































Nitrogen


Nuclear Quadrupole Coupling Constants


in Isothiocyanate diacetylene


 








 








 


 





eQq's for 14N in H-CC-CC-NCS 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.  This calculated eQq is compared with the experimental value in Table 1.  Structure parameters are given in Table 2.

 








 








   







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

   










Calc.
Expt [1]

   







14N eQq
2.302

2.27(6)


 







 








 







 
 


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



HC
1.0640


CC
1.2165


C-C
1.3715


CC
1.2197


C-N
1.2964


N=C
1.1946


C=S
1.5806




 








[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 NCCCNCS












 








Table of Contents




Molecules/Nitrogen




 








 













HCCCCNCS.html






Last Modified 14 Sept 2018