SnH3I





 






 






 







Iodine


Nuclear Quadrupole Coupling Constants


in Iodostannane



 








 








 








 
   







Table 1.  Iodine nqcc's in SnH3I (MHz).

   










Calc.
Expt. [1]
   







127I eQq
-
1265.5
-
1273(8)

 







 








 











Table 2.  Iodostannane.  Molecular structure parameters ( and degrees).  Derivation of this structure is explained by means of the g09 input file shown below.




ro(SnI) [1]
2.674

ropt(SnH) 1.7053

ropt(ISnH) 107.54













%Chk=SnH3I_opt001
%mem=2GB
# B1LYP/gen pseudo=read popt

SnH3I ro(SnI) of Wolf et al, def-2-TZV on Sn

0 1
 H
 Sn,1,B1
 I,2,B2,1,A
 H,2,B1,3,A,1,D,0
 H,2,B1,3,A,1,-D,0
      Variables:
 B1=1.776
 A=106.
      Constants:
 B2=2.674
 D=120.

H Sn I 0
****
H
aug-cc-pVTZ
****
@/users/wcbailey/Bases/6-311G(df)/I.gbs/N
@/users/wcbailey/Bases/def2_TZVP/Sn.gbs/N

--Link1--
%Chk=SnH3I_opt001
%mem=2GB
# B1LYP/gen geom=check pseudo=read prop scf=tight

SnH3I ro(SnI) of Wolf et al,  def-2-TZV on Sn

0 1

H Sn I 0
****
H
6-311G(d,p)
****
@/users/wcbailey/Bases/6-311G(df)/I.gbs/N
@/users/wcbailey/Bases/def2_TZVP/Sn.gbs/N



 









  Output is







   H
 Sn,1,B1
 I,2,B2,1,A
 H,2,B1,3,A,1,D,0
 H,2,B1,3,A,1,-D,0
      Variables:
 B1=1.70534677
 A=107.54237293
      Constants:
 B2=2.674
 D=120.



 



















[1] S.N.Wolf, L.C.Krisher, and R.A.Gsell, J.Chem.Phys. 55(5),2106(1971).


 








 








CH3I SiH3I GeH3I



 








 








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Molecules/Iodine




 








 













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Last Modified 20 Jan 2017