The electronic structure of protonated forms of azaindoles
The Pariser-Parr-Pople (PPP) method has been applied to protonated 4-, 5-, 6-, and 7-azaindoles, and the results are compared with published ones  for indole and azaindoles. These show that protonation and solvation at the N in the six-membered ring can play a major part in the chemical behavior of the azaindoles. The differences between the compounds are due to induction rather than to differences in the structure of the π-system. The method of restricted configuration interaction (RCI) has been used to calculate the energies of the lowest π-π transitions.
KeywordsIndole Major Part Protonated Form Configuration Interaction Chemical Behavior
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