Energy density analysis (EDA) of cis, trans-enol isomerization in malonaldehyde, tropolone and 9-hydroxyphenalenone

Hiromi Nakai, Keitaro Sodeyama

    Research output: Contribution to journalArticle

    28 Citations (Scopus)

    Abstract

    We have recently proposed an energy density analysis (EDA) that partitions the total energy of a molecular system into atomic energy densities. In this study, the EDA is applied to cis, trans-enol isomerization reactions of malonaldehyde, tropolone and 9-hydroxyphenalenone. Energy density changes in the reactions are shown to be closely related to the formation and breaking of the chemical bonds. By analyzing the energy density changes, we can find the reason why the hydrogen atom moves through the out-of-plane pathway instead of the in-plane pathway.

    Original languageEnglish
    Pages (from-to)203-210
    Number of pages8
    JournalChemical Physics Letters
    Volume365
    Issue number3-4
    DOIs
    Publication statusPublished - 2002 Oct 15

      Fingerprint

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics

    Cite this