SPF3







 









Sulfur


Nuclear Quadrupole Coupling Constants


in Trifluorophosphine Sulfide


 








 


 




 
   







Table 1. 33S nqcc's in SPF3 (MHz).
   






Calc. [a] B3LYP/6-311G(3df,3p) model.
Calc. [b] B3LYP/TZV+(3df,3p) model.
 


 Calc. [a]

 Calc. [b]
Expt / Ref
   







Xzz - 29.26 - 29.45 - 29.924(10)  [1]
- 28.75(40) [2]
 
 

 








Table 2. Structure parameters, ro [2] (Å and degrees).
SP 1.849
PF 1.538
FPF 98.5

 
 
[1] E.R.Bittner, J.Matos, K.W.Hillig II, and R.Kuczkowski, Z.Naturforsch. 42a,1415(1987).
[2] J.G.Smith and I.Thompson, Mol.Phys. 32,1247(1976).
 
 
SPCl3 OPF3 OPCl3
 

 








Table of Contents



Molecules/Sulfur

 








 













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Last Modified 26 Sept 2004