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Predicting the reducing power of organic super electron donors

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Academic year: 2019

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Figure

Figure 
   1 
   below. 
   In 
   addition 
   to 
   this, 
   the 
   formation 
   of 
   the 
  
Figure 
  1. 
  Graphical 
  summary 
  of 
  the 
  reaction 
  models 
  investigated 
  in 
  this 
  study
Table 
  1. 
  Comparison 
  of 
  activation 
  and 
  relative 
  free 
  energies 
  [kcal/mol] 
  calculated 
  for 
  neutral 
  organic 
  SED’s 
  21-­‐23 
  
Figure 
  3. 
  Calculated 
  HOMO 
  (a) 
  and 
  LUMO 
  (b) 
  for 
  the 
  reactant 
  complex 
  and 
  the 
  optimised 
  geometry 
  (c) 
  and 
  calculated 
  spin 
  density 
  (d) 
  for 
  the 
  product 
  complex 
  of 
  donor 
  22
+4

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