Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects

Xun Zhu, Yuriko Aoki

    Research output: Contribution to journalArticle

    2 Citations (Scopus)

    Abstract

    When designing organic ferromagnets in nano- and bio-systems, it is essential to account for solvent effects as most biological reactions occur in water. The minimized mixing elongation (MMELG) method was combined with the polarizable continuum model (PCM) for accurate and efficient electronic structure calculations of the lowest and highest spin states of huge systems with solvent effects. The MMELG-PCM-Lmin method that combined the MMELG-PCM method and the Lmin method can be efficiently and reliably applied to predict the high spin ground state stability of conjugated organic polyradicals and is thus useful for designing organic ferromagnets with solvent effects.

    Original languageEnglish
    Pages (from-to)143-147
    Number of pages5
    JournalChemical Physics Letters
    Volume637
    DOIs
    Publication statusPublished - Aug 22 2015

    Fingerprint

    Ground state
    elongation
    Elongation
    continuums
    ground state
    predictions
    Electronic structure
    electronic structure
    Water
    water

    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

    Cite this

    Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects. / Zhu, Xun; Aoki, Yuriko.

    In: Chemical Physics Letters, Vol. 637, 22.08.2015, p. 143-147.

    Research output: Contribution to journalArticle

    @article{dbee50a0b868486aab89f4a770bb1089,
    title = "Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects",
    abstract = "When designing organic ferromagnets in nano- and bio-systems, it is essential to account for solvent effects as most biological reactions occur in water. The minimized mixing elongation (MMELG) method was combined with the polarizable continuum model (PCM) for accurate and efficient electronic structure calculations of the lowest and highest spin states of huge systems with solvent effects. The MMELG-PCM-Lmin method that combined the MMELG-PCM method and the Lmin method can be efficiently and reliably applied to predict the high spin ground state stability of conjugated organic polyradicals and is thus useful for designing organic ferromagnets with solvent effects.",
    author = "Xun Zhu and Yuriko Aoki",
    year = "2015",
    month = "8",
    day = "22",
    doi = "10.1016/j.cplett.2015.07.060",
    language = "English",
    volume = "637",
    pages = "143--147",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    publisher = "Elsevier",

    }

    TY - JOUR

    T1 - Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects

    AU - Zhu, Xun

    AU - Aoki, Yuriko

    PY - 2015/8/22

    Y1 - 2015/8/22

    N2 - When designing organic ferromagnets in nano- and bio-systems, it is essential to account for solvent effects as most biological reactions occur in water. The minimized mixing elongation (MMELG) method was combined with the polarizable continuum model (PCM) for accurate and efficient electronic structure calculations of the lowest and highest spin states of huge systems with solvent effects. The MMELG-PCM-Lmin method that combined the MMELG-PCM method and the Lmin method can be efficiently and reliably applied to predict the high spin ground state stability of conjugated organic polyradicals and is thus useful for designing organic ferromagnets with solvent effects.

    AB - When designing organic ferromagnets in nano- and bio-systems, it is essential to account for solvent effects as most biological reactions occur in water. The minimized mixing elongation (MMELG) method was combined with the polarizable continuum model (PCM) for accurate and efficient electronic structure calculations of the lowest and highest spin states of huge systems with solvent effects. The MMELG-PCM-Lmin method that combined the MMELG-PCM method and the Lmin method can be efficiently and reliably applied to predict the high spin ground state stability of conjugated organic polyradicals and is thus useful for designing organic ferromagnets with solvent effects.

    UR - http://www.scopus.com/inward/record.url?scp=84939796899&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=84939796899&partnerID=8YFLogxK

    U2 - 10.1016/j.cplett.2015.07.060

    DO - 10.1016/j.cplett.2015.07.060

    M3 - Article

    AN - SCOPUS:84939796899

    VL - 637

    SP - 143

    EP - 147

    JO - Chemical Physics Letters

    JF - Chemical Physics Letters

    SN - 0009-2614

    ER -