Energy density analysis (EDA) of proton transfer reactions in malonaldehyde, tropolone, and 9-hydroxyphenalenone

Hiromi Nakai, Keitaro Sodeyama

    Research output: Contribution to journalArticle

    21 Citations (Scopus)

    Abstract

    We have recently proposed the energy density analysis (EDA) that partitions the total energy of molecular system into atomic energy densities [Chem. Phys. Lett. 363 (2002) 73]. In this study, the EDA is applied to symmetric proton tunneling reactions in malonaldehyde, tropolone, and 9-hydroxyphenalenone. Energy density changes in the reactions are shown to be much related to the formation and breaking of the chemical bonds. It is clarified that the energy density change followed by the proton transfer is allowed to decay rapidly as the distance from the proton increases.

    Original languageEnglish
    Pages (from-to)27-35
    Number of pages9
    JournalJournal of Molecular Structure: THEOCHEM
    Volume637
    DOIs
    Publication statusPublished - 2003 Oct 3

    Fingerprint

    Tropolone
    Proton transfer
    Malondialdehyde
    Protons
    flux density
    protons
    Chemical bonds
    Nuclear energy
    Nuclear Energy
    chemical bonds
    nuclear energy
    partitions
    decay

    Keywords

    • 9-Hydroxyphenalenone
    • Energy density analysis
    • Malonaldehyde
    • Proton transfer reaction
    • Tropolone

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Computational Theory and Mathematics
    • Atomic and Molecular Physics, and Optics

    Cite this

    Energy density analysis (EDA) of proton transfer reactions in malonaldehyde, tropolone, and 9-hydroxyphenalenone. / Nakai, Hiromi; Sodeyama, Keitaro.

    In: Journal of Molecular Structure: THEOCHEM, Vol. 637, 03.10.2003, p. 27-35.

    Research output: Contribution to journalArticle

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