Analytical method for predicting ferromagnetic properties of benzyl-radical polymers based on NBMO theory

Yuuichi Orimoto, Yuriko Aoki

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

It has been demonstrated that the high-spin stability of benzyl radical oligomers can be predicted without any quantum chemical calculations. This method is composed of three steps: (1) predicting the shapes of nonbonding molecular orbitals (NBMOs), (2) counting up the mixings of NBMOs, and (3) formulating the mixings for the number of radical centers (N). This treatment enables us to predict the high-spin stability evaluated by ab initio MO calculations involving the post-Hartree-Fock method or the density functional theory (DFT) method.

Original languageEnglish
Pages (from-to)786-796
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume2
Issue number3
DOIs
Publication statusPublished - 2006

Fingerprint

Molecular orbitals
molecular orbitals
Polymers
polymers
oligomers
Oligomers
Density functional theory
counting
density functional theory

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Computer Science Applications

Cite this

Analytical method for predicting ferromagnetic properties of benzyl-radical polymers based on NBMO theory. / Orimoto, Yuuichi; Aoki, Yuriko.

In: Journal of Chemical Theory and Computation, Vol. 2, No. 3, 2006, p. 786-796.

Research output: Contribution to journalArticle

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