I am working on the theoretical study of a D- π-A system and I've been told that the location of HOMO and the LUMO can be used to describe the charge transfer nature of the molecule.Can some one elaborate this in simple terms on how this can be done ?
Can you elaborate? The simple answer is that by qualitatively comparing the nature of the orbitals (i.e. how they are delocalised over the molecule) you can intuit whether the spatial distribution of charge might change during an excitation, assuming it is from the HOMO to the LUMO.
Of course, this is on somewhat shaky theoretical ground because the MOs themselves are not quantum mechanical observables. Still, in simple systems they probably do convey sufficient relevant information to be useful as interpretative tools.
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