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Fukui atomic one-electron reactivity index

Definition:

or simplified

 - highest occupied molecular orbital MO coefficients

 - lowest unoccupied molecular orbital MO coefficients

LUMO - lowest unoccupied molecular orbital energy

HOMO - highest occupied molecular orbital energy

Reference:

  1. R. Franke, Theoretical Drug Design Methods. Elsevier, Amsterdam, 1984.

 

 
   
 
   
University of Florida 2001.
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