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Chemical transferability of functional groups...
Journal article

Chemical transferability of functional groups follows from the nearsightedness of electronic matter

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, [Formula: see text] The softness kernel is nearsighted, indicating that under constant-chemical-potential conditions like dilute solutions changing the composition of the molecule at [Formula: see text] has only local effects and does not have any significant impact on the reactivity at positions [Formula: see text] far away from point [Formula: see text] This locality principle elucidates the transferability of functional groups in chemistry.

Authors

Fias S; Heidar-Zadeh F; Geerlings P; Ayers PW

Journal

Proceedings of the National Academy of Sciences of the United States of America, Vol. 114, No. 44, pp. 11633–11638

Publisher

Proceedings of the National Academy of Sciences

Publication Date

October 31, 2017

DOI

10.1073/pnas.1615053114

ISSN

0027-8424

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