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

Suranjan Shil; Debojit Bhattacharya; Anirban Misra; Yenni P. Ortiz; Douglas J. Klein

doi:10.1039/d3cp00394a

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

Suranjan Shil^*
, Debojit Bhattacharya
, Anirban Misra
, Yenni P. Ortiz
, Douglas J. Klein

^*Corresponding author for this work

Manipal Centre for Natural Sciences, Manipal

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

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.

Original language	English
Pages (from-to)	14786-14798
Number of pages	13
Journal	Physical Chemistry Chemical Physics
Volume	25
Issue number	21
DOIs	https://doi.org/10.1039/d3cp00394a
Publication status	Published - 04-05-2023

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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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.",

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AU - Shil, Suranjan

AU - Bhattacharya, Debojit

AU - Misra, Anirban

AU - Ortiz, Yenni P.

AU - Klein, Douglas J.

PY - 2023/5/4

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N2 - 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.

AB - 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.

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

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