Chemical transferability of functional groups follows from the nearsightedness of electronic matter Academic Article uri icon

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abstract

  • We establish the physical origins of chemical transferability from the perspective of the nearsightedness of electronic matter. To do this, we explicitly evaluate the response of electron density to a change in the system, at constant chemical potential, by computing the softness kernel, s(,). The softness kernel is nearsighted, indicating that under constant-chemical-potential conditions like dilute solutions changing the composition of the molecule at � has only local effects and does not have any significant impact on the reactivity at positions far away from point �. This locality principle elucidates the transferability of functional groups in chemistry.

authors

  • Fias, Stijn
  • Heidar-Zadeh, Farnaz
  • Geerlings, Paul
  • Ayers, Paul

publication date

  • October 31, 2017