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• W2101527724 startingPage "1350013" @default.
• W2101527724 abstract "This theoretical work applied density functional theory (DFT) to study the ground state of the indigo molecule and the effects of substituents. B3LYP was employed with the 6-31G[d,p] basis set. The obtained energies were used to describe the local reactivity [Δf(r)]. The effects of the substituents on the local reactivity were dependent on the molecular positions of the substituents." @default.
• W2101527724 created "2016-06-24" @default.
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• W2101527724 date "2013-04-19" @default.
• W2101527724 modified "2023-09-25" @default.
• W2101527724 title "DENSITY FUNCTIONAL STUDY OF THE EFFECTS OF THE SUBSTITUENTS ON THE CHEMICAL REACTIVITY OF THE INDIGO MOLECULE" @default.
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• W2101527724 doi "https://doi.org/10.1142/s0219633613500132" @default.
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