DSiI

























 









Iodine


Nuclear Quadrupole Coupling Constants


in Monoiodosilylene


 








 








127I nqcc's in DSiI and an ro structure were determined by Kang et al. [1].

 








127I nqcc's were calculated here on the ro structure.  These are compared with the experimental values in Table 1.  Molecular structure parameters are given in Table 2.

 


 





In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular plane.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/6-311G(df,p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.

 








 








 
   







Table 1.  Iodine nqcc's in DSiI (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the rstructure.
   










Calc.
Expt. [1]
   







127I Xaa - 778.6 - 795.744(2)


Xbb
862.8
833.330


Xcc
- 84.2
 -37.586


|Xab|
  77.2
  84(8)

 







RMS
33.4 (6.01 %)




RSD
15.2 (1.23 %)



 







Xxx
866.4




Xyy
- 84.2




Xzz - 782.2




ETA - 1.215




z,a
2.69




a,SiI
2.56




z,SiI
0.13



 







 


















 



Table 3.  HSiI.  Molecular structure parameters, ro [1] ( and degrees).








HSi 1.5405(16)



SiI 2.46143(9)



HSiI 92.68(6)



 








 








[1] L.Kang, M.A.Gharaibeh, D.J.Clouthier, S.E.Novick, J.Mol.Spectrosc. 271,33(2012); 64th Ohio State University Symposium on Molecular Spectroscopy, June 22-26, 2009.

 








 














HCCl HCBr HSiCl HSiBr HGeCl HGeBr FSiCl ClCCl

 








 








Table of Contents




Molecules/Iodine




 








 













DSiI.html






Last Modified 8 July 2009