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The inductive effect of methyl group has been quantified by expressing highest occupied molecular orbital (HOMO) and HOMO–1 energies of indole and a series of methylated indoles using a combination of graph theory (GT) and the Coulson–Longuett–Higgins perturbation method. By correlating these expressions with the corresponding Kohn–Sham orbital energies of the indoles obtained by density functional...
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