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Frontier Molecular Orbital theory (Read 2801 times)
Gerrit-Jan Linker
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Frontier Molecular Orbital theory
16.06.08 at 09:09:02
 
Frontier Molecular Orbital theory
 
Apart from electrostatic interactions, the overlap between orbitals may favour the reaction between an electron donor and an electron acceptor. A high (in energy) lying occupied orbital in the donor may overlap with a low lying empty one in the acceptor, leading to a net stabilization.
 
The strength of the interaction is determined by:  
 
the energy difference between the two orbitals involved (the smaller the better).  
the amount of overlap between the orbitals (the larger the better).  
 
Reference:
http://www.cmbi.kun.nl/tutorials/cheminf/mopac/fmot.html
 
See also:
Frontier orbitals
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1247724158/0#0
Woodward-Hoffmann-regels
http://nl.wikipedia.org/wiki/Woodward-Hoffmann-regels
Orbital symmetry
http://www.everyscience.com/Chemistry/Organic/Pericyclics/b.1086.php
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« Last Edit: 16.07.09 at 08:08:22 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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