The effect of hetero-atoms on spin exchange coupling pathways (ECPs): a computational investigation

Document Type

Article

Publication Title

Physical Chemistry Chemical Physics

Abstract

The effect of heteroatoms on exchange coupling pathways and the presence of more than one coupling paths are investigated. The lone pairs of sp2-hybridized heteroatoms contribute to aromaticity but do not play any pivotal role in the spin coupling between two spin centers. A conceptual model to describe this behavior of heteroatoms has been introduced, and we name it as the hetero-atom blocking effect. With the occurrence of two π-orbital exchange coupling pathways (ECPs) via bridgehead heteroatoms (B-, N-, O-, or S-), the magnetic exchange coupling constants (J) can be viewed as a signed sum of different individual pathways. The effect of σ-electron coupling is also investigated in this work.

First Page

14786

Last Page

14798

DOI

10.1039/d3cp00394a

Publication Date

5-4-2023

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