SiH3NC

















 





 








Nitrogen


Nuclear Quadrupole Coupling Constants


in Silyl Isocyanide



 








 








Calculation of the nitrogen eQq in silyl isocyanide was made on molecular structures given by HF/6-31G(3d,3p) and HF/6-311G(3d,3p).  These are compared in Table 1 with the experimental eQq of Lee et al. [1].  Structure parameters in Z-matrix format are given in Table 2, rotational constants in Table 3.


 








 








   








Table 1. 14N eQq in SiH3NC (MHz).  Calculation was made on (1) HF/6-31G(3d,3p) and (2) HF/6-311G(3d,3p) optimized structures.
   










Calc (1)
Calc (2)
Expt. [1]
   








eQq -
0.848
-
0.857
-
0.8765(26)










   








 









Table 2.  SiH3NC structure parameters ( and degrees).


 












 H
 Si,1,R2
 N,2,R3,1,A
 H,2,R2,3,A,1,D,0
 H,2,R2,3,A,1,-D,0
 C,3,R5,2,180.,1,0.,0

















HF/6-31G(3d.3p) HF/6-311G(3d.3p)















 R2=1.46558566
 R3=1.73471633
 R5=1.15765673
 A=107.88002474
 D=120.
 R2=1.4654139
 R3=1.73788126
 R5=1.15356117
 A=107.90750084
 D=120.














 













Table 3.  SiH3NC.  Rotational Constants (MHz).







HF/6-31G(3d,3p) HF/6-311G(3d,3p)      Expt [1]






B
        5756.
        5754. 5693.73300(43)


 









 









[1] K.L.K.Lee, Z.C.A.Gottlieb, and M.C.McCarthy, ApJ. 860,63(2018).

 








 








SiH3CN
SiHF2NCO CH3SiF2NCO CH3-SiHF-NCO

 








 








Table of Contents




Molecules/Nitrogen




 








 













SiH3NC.html






Last Modified 17 July 2018