SnH3Cl





 






 






 







Chlorine


Nuclear Quadrupole Coupling Constants


in Chlorostannane



 








 








 








 
   







Table 1.  Chlorine nqcc's in SnH3Cl (MHz).

   










Calc.
Expt. [1]
   







35Cl eQq
-
42.97
-
41.6(3)

 






37Cl eQq
-
33.87




 








 








 











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




rs(SnCl) [1]
2.327

ropt(SnH) 1.6748

ropt(ClSnH) 105.97













%Chk=SnH3Cl_opt002
%mem=2GB
# MP2/gen pseudo=read popt

SnH3Cl rs(SnCl) def-2-TZV on Sn

   0 1
 H
 Sn,1,B1
 Cl,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=2.327
 D=120.

H Sn Cl 0
****
H Cl
aug-cc-pVTZ
****
@/users/wcbailey/Bases/def2_TZVP/Sn.gbs/N

--Link1--
%Chk=SnH3Cl_opt002
%mem=2GB
# B1LYP/gen geom=check pseudo=read prop scf=tight

SnH3Cl rs(SnCl)   def-2-TZV on Sn

0 1

H Cl 0
TZV
****
Cl
 D   1  1.00
       3.00000000          1.00000000
 D   1  1.00
      0.750000000          1.00000000
 D   1  1.00
      0.187500000          1.00000000
 F   1  1.00
      0.700000000          1.00000000
****
H
 P   1  1.00
      1.500000000          1.00000000
 P   1  1.00
      0.375000000          1.00000000
****
@/users/wcbailey/Bases/def2_TZVP/Sn.gbs/N



 









  Output is







   H
 Sn,1,B1
 Cl,2,B2,1,A
 H,2,B1,3,A,1,D,0
 H,2,B1,3,A,1,-D,0
      Variables:
 B1=1.67484661
 A=105.96888787
      Constants:
 B2=2.327
 D=120.



 



















[1] L.C.Krisher, R.A.Gsell, and J.M.Bellama, J. Chem. Phys. 54, 2287 (1971)


 








 








CH3I SiH3I GeH3Cl



 








 








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Molecules/Iodine




 








 













SnH3Cl.html






Last Modified 22 Jan 2017