The Linear Response Kernel: Inductive and Resonance Effects Quantified
The Journal of Physical Chemistry Letters2010Vol. 1(8), pp. 1228–1234
Citations Over TimeTop 11% of 2010 papers
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.
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