SiH2I2
























 









Iodine


Nuclear Quadrupole Coupling Constants


in Diiodosilane


 








 








 








Iodine nqcc's in diiodosilane, as well as an ro structure, were determined by Arsenault at al. [1].


 









Calculation was made here of the 127I nqcc tensors on ro and rg (GED) [2] molecular structures.  These calculated nqcc's are compared with the experimental values in Table 1.  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 symmetry 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 iodine efg's/nqcc's.


 








 








 
   








Table 1.  127I nqcc's in 28SiH2I2 (MHz).  Calculation was made on ro and rg molecular structures.
   










Calc / ro
Calc / rg
Expt.  [1]

   








Xaa -
703.8
-
694.7
-
693.754(1)


Xbb
  31.1

  26.2

  36.871(1)


Xcc
672.7

668.5

656.883(1)


|Xab|
838.7

859.5

856.883(1)


 








RMS

11.3 (2.4 %)

  9.1 (2.0 %)




RSD
15.2 (1.2 %)
15.2 (1.2 %)



 







Xxx
  579.3

  597.8

  602.4576(20)


Xyy
  672.7

  668.5

  656.8830(10)


Xzz -
1252.0
-
1266.3
-
1259.3406(20)


ETA
0.0746

0.0558

0.0432174(18)


z,a
33.17

33.62




a,SiI
34.36

34.60




z,SiI
  1.19

  0.98




 








 








 













Table 2.  28SiH2I2  Structure parameters, ro [1] and rg [2]  ( and degrees).
 




     ro
    rg

SiI
2.4236(19)
2.423(1)

SiH
1.475(21)
1.470(11)

ISiI
111.27(13)
110.8(2)

ISiH
105.9(19)
107.3(13)



 








 








[1]  E.A.Arsenault, D.A.Obenchain, W.Orellana, and S.E.Novick, Abstract FB02, 72nd ISMS, Champaign-Urbana, Illinois, 2017; J.Mol.Spectrosc. 338,72(2017).

[2] A.B.Altabef and H.Oberhammer, J.Mol.Struct. 641,259(2002).


 









 









SiH3I SiF3I (CH3)3SiI CH3SiH2I


 







 










Table of Contents




Molecules/Iodine




 








 













SiH2I2html






Last Modified 21 May 2017