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- W1989018077 abstract "Calculations of conceptual density functional theory (DFT) reactivity indices are mainly restricted to global quantities and local functions, whereas values for the nonlocal kernels are rarely presented. We used a molecular orbital-based expression to calculate the atom-condensed linear response kernel. The results are the first published values of this quantity that have been obtained through a direct and generally applicable methodology. This letter focuses on the off-diagonal elements, which provide insight into the nonlocal contributions to chemical reactivity. A detailed study of a set of eight functionalized alkane and polyalkene derivatives enabled us to quantify inductive and resonance effects." @default.
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- W1989018077 date "2010-03-26" @default.
- W1989018077 modified "2023-10-07" @default.
- W1989018077 title "The Linear Response Kernel: Inductive and Resonance Effects Quantified" @default.
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- W1989018077 doi "https://doi.org/10.1021/jz1002132" @default.
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