Decomposition of effective exchange integrals of radical dimers using bond energy density analysis

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1 Citation (Scopus)

Abstract

In this letter, effective exchange integrals of radical dimers obtained by density functional calculations are decomposed into atomic-pair components. The bond energy density analysis, which was originally proposed to evaluate the energy of a chemical bond, was found to be a useful tool to analyze the magnetic interaction of radical dimers.

Original languageEnglish
Pages (from-to)879-882
Number of pages4
JournalChemistry Letters
Volume46
Issue number6
DOIs
Publication statusPublished - 2017

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Dimers
Ion exchange
Decomposition
Chemical bonds
Density functional theory

Keywords

  • Bond energy density analysis (bond-EDA)
  • Effective exchange integral
  • Quantum chemical calculation

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

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title = "Decomposition of effective exchange integrals of radical dimers using bond energy density analysis",
abstract = "In this letter, effective exchange integrals of radical dimers obtained by density functional calculations are decomposed into atomic-pair components. The bond energy density analysis, which was originally proposed to evaluate the energy of a chemical bond, was found to be a useful tool to analyze the magnetic interaction of radical dimers.",
keywords = "Bond energy density analysis (bond-EDA), Effective exchange integral, Quantum chemical calculation",
author = "Yasuhiro Ikabata and Hiromi Nakai",
year = "2017",
doi = "10.1246/cl.170208",
language = "English",
volume = "46",
pages = "879--882",
journal = "Chemistry Letters",
issn = "0366-7022",
publisher = "Chemical Society of Japan",
number = "6",

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AU - Nakai, Hiromi

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AB - In this letter, effective exchange integrals of radical dimers obtained by density functional calculations are decomposed into atomic-pair components. The bond energy density analysis, which was originally proposed to evaluate the energy of a chemical bond, was found to be a useful tool to analyze the magnetic interaction of radical dimers.

KW - Bond energy density analysis (bond-EDA)

KW - Effective exchange integral

KW - Quantum chemical calculation

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JF - Chemistry Letters

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