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

Yuuichi Orimoto, Yuriko Aoki

    Research output: Contribution to journalArticlepeer-review

    14 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 - Dec 1 2006

    All Science Journal Classification (ASJC) codes

    • Computer Science Applications
    • Physical and Theoretical Chemistry

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